(1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine

C173H307N37O12S2 — CID 160759403

IUPAC(1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine
SMILESC1S[C@H]2CN[C@@H]1C2.CC(=O)N[C@@H]1CCNC1.CC(C)(C)OC(=O)N1CC(C2CCNCC2)C[C@H]1C(=O)O.CC1(C)C[C@@H]2C[C@@](C)(CN2)C1.CCNC(Cc1ccccc1)c1ccco1.CCNCC(C)(C)O.CN(C)CC1CCCCN1.CN(C)CCCN1CCNCC1.CNCC(=O)N(C)C.CNCC1CCCO1.CNCCCN(C)C.CNCCN(C)C.CNCc1ccco1.C[C@@H]1CNC[C@H](C)O1.C[C@H](NCc1ccccc1)c1ccccc1.OCCN1CCCNCC1.c1ccc(N2C[C@H]3C[C@@H]2CN3)cc1.c1ccc2[nH]c(CN3CCNCC3)nc2c1.c1ccc2[nH]c(N3CCNCC3)nc2c1.c1csc(CCN2CCNCC2)c1
InChIInChI=1S/C15H26N2O4.C15H17N.C14H17NO.C12H16N4.C11H14N4.C11H14N2.C10H16N2S.C10H19N.C9H21N3.C8H18N2.C7H16N2O.C6H12N2O.C6H16N2.2C6H13NO.C6H9NO.C6H15NO.C5H12N2O.C5H14N2.C5H9NS/c1-15(2,3)21-14(20)17-9-11(8-12(17)13(18)19)10-4-6-16-7-5-10;1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14;1-2-15-13(14-9-6-10-16-14)11-12-7-4-3-5-8-12;1-2-4-11-10(3-1)14-12(15-11)9-16-7-5-13-6-8-16;1-2-4-10-9(3-1)13-11(14-10)15-7-5-12-6-8-15;1-2-4-10(5-3-1)13-8-9-6-11(13)7-12-9;1-2-10(13-9-1)3-6-12-7-4-11-5-8-12;1-9(2)4-8-5-10(3,6-9)7-11-8;1-11(2)6-3-7-12-8-4-10-5-9-12;1-10(2)7-8-5-3-4-6-9-8;10-7-6-9-4-1-2-8-3-5-9;1-5(9)8-6-2-3-7-4-6;1-7-5-4-6-8(2)3;1-5-3-7-4-6(2)8-5;2*1-7-5-6-3-2-4-8-6;1-4-7-5-6(2,3)8;1-6-4-5(8)7(2)3;1-6-4-5-7(2)3;1-4-3-7-5(1)2-6-4/h10-12,16H,4-9H2,1-3H3,(H,18,19);2-11,13,16H,12H2,1H3;3-10,13,15H,2,11H2,1H3;1-4,13H,5-9H2,(H,14,15);1-4,12H,5-8H2,(H,13,14);1-5,9,11-12H,6-8H2;1-2,9,11H,3-8H2;8,11H,4-7H2,1-3H3;10H,3-9H2,1-2H3;8-9H,3-7H2,1-2H3;8,10H,1-7H2;6-7H,2-4H2,1H3,(H,8,9);7H,4-6H2,1-3H3;5-7H,3-4H2,1-2H3;6-7H,2-5H2,1H3;2-4,7H,5H2,1H3;7-8H,4-5H2,1-3H3;6H,4H2,1-3H3;6H,4-5H2,1-3H3;4-6H,1-3H2/t11?,12-;13-;;;;9-,11-;;8-,10-;;;;6-;;5-,6+;;;;;;4-,5-/m00...1.1...1.......1/s1
InChIKeyRXVXWVSJKLZYMM-FOGYASRKSA-N
MW3161.74 g/mol
LogP16.06
Rot. Bonds43

About (1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine

(1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine (PubChem CID 160759403) has the molecular formula C173H307N37O12S2 and a molecular weight of 3161.74 g/mol. Its IUPAC name is (1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine.

Molecular Properties

Compound Name(1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine
PubChem CID160759403
Molecular FormulaC173H307N37O12S2
Molecular Weight3161.74 g/mol
Exact Mass3159.40
IUPAC Name(1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine
SMILESC1S[C@H]2CN[C@@H]1C2.CC(=O)N[C@@H]1CCNC1.CC(C)(C)OC(=O)N1CC(C2CCNCC2)C[C@H]1C(=O)O.CC1(C)C[C@@H]2C[C@@](C)(CN2)C1.CCNC(Cc1ccccc1)c1ccco1.CCNCC(C)(C)O.CN(C)CC1CCCCN1.CN(C)CCCN1CCNCC1.CNCC(=O)N(C)C.CNCC1CCCO1.CNCCCN(C)C.CNCCN(C)C.CNCc1ccco1.C[C@@H]1CNC[C@H](C)O1.C[C@H](NCc1ccccc1)c1ccccc1.OCCN1CCCNCC1.c1ccc(N2C[C@H]3C[C@@H]2CN3)cc1.c1ccc2[nH]c(CN3CCNCC3)nc2c1.c1ccc2[nH]c(N3CCNCC3)nc2c1.c1csc(CCN2CCNCC2)c1
InChIInChI=1S/C15H26N2O4.C15H17N.C14H17NO.C12H16N4.C11H14N4.C11H14N2.C10H16N2S.C10H19N.C9H21N3.C8H18N2.C7H16N2O.C6H12N2O.C6H16N2.2C6H13NO.C6H9NO.C6H15NO.C5H12N2O.C5H14N2.C5H9NS/c1-15(2,3)21-14(20)17-9-11(8-12(17)13(18)19)10-4-6-16-7-5-10;1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14;1-2-15-13(14-9-6-10-16-14)11-12-7-4-3-5-8-12;1-2-4-11-10(3-1)14-12(15-11)9-16-7-5-13-6-8-16;1-2-4-10-9(3-1)13-11(14-10)15-7-5-12-6-8-15;1-2-4-10(5-3-1)13-8-9-6-11(13)7-12-9;1-2-10(13-9-1)3-6-12-7-4-11-5-8-12;1-9(2)4-8-5-10(3,6-9)7-11-8;1-11(2)6-3-7-12-8-4-10-5-9-12;1-10(2)7-8-5-3-4-6-9-8;10-7-6-9-4-1-2-8-3-5-9;1-5(9)8-6-2-3-7-4-6;1-7-5-4-6-8(2)3;1-5-3-7-4-6(2)8-5;2*1-7-5-6-3-2-4-8-6;1-4-7-5-6(2,3)8;1-6-4-5(8)7(2)3;1-6-4-5-7(2)3;1-4-3-7-5(1)2-6-4/h10-12,16H,4-9H2,1-3H3,(H,18,19);2-11,13,16H,12H2,1H3;3-10,13,15H,2,11H2,1H3;1-4,13H,5-9H2,(H,14,15);1-4,12H,5-8H2,(H,13,14);1-5,9,11-12H,6-8H2;1-2,9,11H,3-8H2;8,11H,4-7H2,1-3H3;10H,3-9H2,1-2H3;8-9H,3-7H2,1-2H3;8,10H,1-7H2;6-7H,2-4H2,1H3,(H,8,9);7H,4-6H2,1-3H3;5-7H,3-4H2,1-2H3;6-7H,2-5H2,1H3;2-4,7H,5H2,1H3;7-8H,4-5H2,1-3H3;6H,4H2,1-3H3;6H,4-5H2,1-3H3;4-6H,1-3H2/t11?,12-;13-;;;;9-,11-;;8-,10-;;;;6-;;5-,6+;;;;;;4-,5-/m00...1.1...1.......1/s1
InChIKeyRXVXWVSJKLZYMM-FOGYASRKSA-N
XLogP16.06
TPSA531.81 Ų
H-Bond Donors26
H-Bond Acceptors45
Rotatable Bonds43
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003161.74
LogP ≤ 516.06
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

(1S)-N-benzyl-1-phenylethanamine;N,N-dimethyl-2-(methylamino)acetamide;(2R,6S)-2,6-dimethylmorpholine;(2S,6R)-2,6-dimethylpiperidine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;(2R)-2-(methoxymethyl)pyrrolidine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;2-methylpyrrolidine;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;4-(3-piperazin-1-ylpropyl)morpholine;piperidin-3-ol;1-(2-piperidin-1-ylethyl)piperazine;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine
CID 157212818
(1S)-N-benzyl-1-phenylethanamine;(2R,6S)-2,6-dimethylpiperidine;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;(2R)-2-(methoxymethyl)pyrrolidine;2-methylpyrrolidine;(2S)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;2-(pentylamino)ethanol;1-(3-phenylpropyl)piperazine;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;4-(3-piperazin-1-ylpropyl)morpholine;piperidin-3-ol;1-(2-piperidin-1-ylethyl)piperazine;1-[[(2S)-pyrrolidin-2-yl]methyl]pyrrolidine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine
CID 160073526

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine?
The IUPAC name of (1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine (CID 160759403) is (1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine.
What is the SMILES notation for (1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine?
The canonical SMILES for (1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine is C1S[C@H]2CN[C@@H]1C2.CC(=O)N[C@@H]1CCNC1.CC(C)(C)OC(=O)N1CC(C2CCNCC2)C[C@H]1C(=O)O.CC1(C)C[C@@H]2C[C@@](C)(CN2)C1.CCNC(Cc1ccccc1)c1ccco1.CCNCC(C)(C)O.CN(C)CC1CCCCN1.CN(C)CCCN1CCNCC1.CNCC(=O)N(C)C.CNCC1CCCO1.CNCCCN(C)C.CNCCN(C)C.CNCc1ccco1.C[C@@H]1CNC[C@H](C)O1.C[C@H](NCc1ccccc1)c1ccccc1.OCCN1CCCNCC1.c1ccc(N2C[C@H]3C[C@@H]2CN3)cc1.c1ccc2[nH]c(CN3CCNCC3)nc2c1.c1ccc2[nH]c(N3CCNCC3)nc2c1.c1csc(CCN2CCNCC2)c1.
What is the InChIKey of (1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine?
The InChIKey is RXVXWVSJKLZYMM-FOGYASRKSA-N. The full InChI is InChI=1S/C15H26N2O4.C15H17N.C14H17NO.C12H16N4.C11H14N4.C11H14N2.C10H16N2S.C10H19N.C9H21N3.C8H18N2.C7H16N2O.C6H12N2O.C6H16N2.2C6H13NO.C6H9NO.C6H15NO.C5H12N2O.C5H14N2.C5H9NS/c1-15(2,3)21-14(20)17-9-11(8-12(17)13(18)19)10-4-6-16-7-5-10;1-13(15-10-6-3-7-11-15)16-12-14-8-4-2-5-9-14;1-2-15-13(14-9-6-10-16-14)11-12-7-4-3-5-8-12;1-2-4-11-10(3-1)14-12(15-11)9-16-7-5-13-6-8-16;1-2-4-10-9(3-1)13-11(14-10)15-7-5-12-6-8-15;1-2-4-10(5-3-1)13-8-9-6-11(13)7-12-9;1-2-10(13-9-1)3-6-12-7-4-11-5-8-12;1-9(2)4-8-5-10(3,6-9)7-11-8;1-11(2)6-3-7-12-8-4-10-5-9-12;1-10(2)7-8-5-3-4-6-9-8;10-7-6-9-4-1-2-8-3-5-9;1-5(9)8-6-2-3-7-4-6;1-7-5-4-6-8(2)3;1-5-3-7-4-6(2)8-5;2*1-7-5-6-3-2-4-8-6;1-4-7-5-6(2,3)8;1-6-4-5(8)7(2)3;1-6-4-5-7(2)3;1-4-3-7-5(1)2-6-4/h10-12,16H,4-9H2,1-3H3,(H,18,19);2-11,13,16H,12H2,1H3;3-10,13,15H,2,11H2,1H3;1-4,13H,5-9H2,(H,14,15);1-4,12H,5-8H2,(H,13,14);1-5,9,11-12H,6-8H2;1-2,9,11H,3-8H2;8,11H,4-7H2,1-3H3;10H,3-9H2,1-2H3;8-9H,3-7H2,1-2H3;8,10H,1-7H2;6-7H,2-4H2,1H3,(H,8,9);7H,4-6H2,1-3H3;5-7H,3-4H2,1-2H3;6-7H,2-5H2,1H3;2-4,7H,5H2,1H3;7-8H,4-5H2,1-3H3;6H,4H2,1-3H3;6H,4-5H2,1-3H3;4-6H,1-3H2/t11?,12-;13-;;;;9-,11-;;8-,10-;;;;6-;;5-,6+;;;;;;4-,5-/m00...1.1...1.......1/s1.
What are the key properties of (1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine?
(1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine has a molecular weight of 3161.74 g/mol, XLogP of 16.06, 43 rotatable bonds, 26 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-1-phenylethanamine;2-(1,4-diazepan-1-yl)ethanol;N,N-dimethyl-2-(methylamino)acetamide;(2S,6R)-2,6-dimethylmorpholine;N,N-dimethyl-3-piperazin-1-ylpropan-1-amine;N,N-dimethyl-1-piperidin-2-ylmethanamine;1-(ethylamino)-2-methylpropan-2-ol;N-ethyl-1-(furan-2-yl)-2-phenylethanamine;1-(furan-2-yl)-N-methylmethanamine;N-methyl-1-(oxolan-2-yl)methanamine;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-piperidin-4-ylpyrrolidine-2-carboxylic acid;(1R,4R)-2-phenyl-2,5-diazabicyclo[2.2.1]heptane;2-piperazin-1-yl-1H-benzimidazole;2-(piperazin-1-ylmethyl)-1H-benzimidazole;N-[(3R)-pyrrolidin-3-yl]acetamide;(1R,4R)-2-thia-5-azabicyclo[2.2.1]heptane;1-(2-thiophen-2-ylethyl)piperazine;(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;N,N',N'-trimethylethane-1,2-diamine;N,N',N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 160759403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).