N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene

C304H422Br2N8O17S4 — CID 158959490

IUPACN-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene
SMILESC/C=C/C1CCCCC1.CC(=O)c1c[nH]c2ccccc12.CC(c1ccccc1)C1CCCCC1.CC(c1ccccc1)N1CCOCC1.CC1C2CCC(O2)C1C(=O)O.CC1CC1.CC1CCCCC1.CCC(C)c1ccccc1.CCCC(c1ccccc1)c1ccccc1.CCCC12CC3CC(CC(C3)C1)C2.CCCC1CCCCC1.CCCc1cc2ccccc2s1.CCCc1ccc(Br)cc1.CCCc1ccc(C)cc1.CCCc1ccc(N(C)C)cc1.CCCc1ccc(O)cc1.CCCc1ccc(OC)cc1.CCCc1ccc(OCCOC)cc1.CCCc1ccccc1Br.CCCc1ccccc1C.CCCc1ccccc1OC.CCCc1cccs1.CCN(C)CC12CC3CC(CC(C3)C1)C2.CCN(Cc1ccccc1)CC12CC3CC(CC(C3)C1)C2.CCSc1ccc([N+](=O)[O-])cn1.COC(=O)C1C2CCC(O2)C1C.Cc1ccc(-c2ccccc2)s1.Cc1cccc(-c2cccc3[nH]ccc23)c1.Cc1ccccc1C(=O)O
InChIInChI=1S/C20H29N.C16H18.C15H13N.C14H25N.C14H20.C13H22.C12H17NO.C12H18O2.C11H17N.C11H10S.C11H12S.C10H9NO.2C10H14O.3C10H14.2C9H11Br.C9H14O3.C9H12O.C9H18.C9H16.C8H12O3.C8H8O2.C7H8N2O2S.C7H10S.C7H14.C4H8/c1-2-21(14-16-6-4-3-5-7-16)15-20-11-17-8-18(12-20)10-19(9-17)13-20;1-2-9-16(14-10-5-3-6-11-14)15-12-7-4-8-13-15;1-11-4-2-5-12(10-11)13-6-3-7-15-14(13)8-9-16-15;1-3-15(2)10-14-7-11-4-12(8-14)6-13(5-11)9-14;1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13;1-11(12-5-3-2-4-6-12)13-7-9-14-10-8-13;1-3-4-11-5-7-12(8-6-11)14-10-9-13-2;1-4-5-10-6-8-11(9-7-10)12(2)3;1-9-7-8-11(12-9)10-5-3-2-4-6-10;1-2-5-10-8-9-6-3-4-7-11(9)12-10;1-7(12)9-6-11-10-5-3-2-4-8(9)10;1-3-6-9-7-4-5-8-10(9)11-2;1-3-4-9-5-7-10(11-2)8-6-9;1-3-9(2)10-7-5-4-6-8-10;1-3-6-10-8-5-4-7-9(10)2;1-3-4-10-7-5-9(2)6-8-10;1-2-5-8-6-3-4-7-9(8)10;1-2-3-8-4-6-9(10)7-5-8;1-5-6-3-4-7(12-6)8(5)9(10)11-2;1-2-3-8-4-6-9(10)7-5-8;2*1-2-6-9-7-4-3-5-8-9;1-4-5-2-3-6(11-5)7(4)8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-2-12-7-4-3-6(5-8-7)9(10)11;1-2-4-7-5-3-6-8-7;1-7-5-3-2-4-6-7;1-4-2-3-4/h3-7,17-19H,2,8-15H2,1H3;3-8,10-13,16H,2,9H2,1H3;2-10,16H,1H3;11-13H,3-10H2,1-2H3;2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3;10-12H,2-9H2,1H3;2-6,11H,7-10H2,1H3;5-8H,3-4,9-10H2,1-2H3;6-9H,4-5H2,1-3H3;2-8H,1H3;3-4,6-8H,2,5H2,1H3;2-6,11H,1H3;4-5,7-8H,3,6H2,1-2H3;5-8H,3-4H2,1-2H3;4-9H,3H2,1-2H3;4-5,7-8H,3,6H2,1-2H3;5-8H,3-4H2,1-2H3;3-4,6-7H,2,5H2,1H3;4-7H,2-3H2,1H3;5-8H,3-4H2,1-2H3;4-7,10H,2-3H2,1H3;9H,2-8H2,1H3;2,6,9H,3-5,7-8H2,1H3;4-7H,2-3H2,1H3,(H,9,10);2-5H,1H3,(H,9,10);3-5H,2H2,1H3;3,5-6H,2,4H2,1H3;7H,2-6H2,1H3;4H,2-3H2,1H3/b;;;;;;;;;;;;;;;;;;;;;;6-2+;;;;;;
InChIKeyJMKYJYHWUKJHGJ-GCEYXUEJSA-N
MW4748.83 g/mol
LogP84.82
Rot. Bonds61

About N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene

N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene (PubChem CID 158959490) has the molecular formula C304H422Br2N8O17S4 and a molecular weight of 4748.83 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene
PubChem CID158959490
Molecular FormulaC304H422Br2N8O17S4
Molecular Weight4748.83 g/mol
Exact Mass4742.97
IUPAC NameN-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene
SMILESC/C=C/C1CCCCC1.CC(=O)c1c[nH]c2ccccc12.CC(c1ccccc1)C1CCCCC1.CC(c1ccccc1)N1CCOCC1.CC1C2CCC(O2)C1C(=O)O.CC1CC1.CC1CCCCC1.CCC(C)c1ccccc1.CCCC(c1ccccc1)c1ccccc1.CCCC12CC3CC(CC(C3)C1)C2.CCCC1CCCCC1.CCCc1cc2ccccc2s1.CCCc1ccc(Br)cc1.CCCc1ccc(C)cc1.CCCc1ccc(N(C)C)cc1.CCCc1ccc(O)cc1.CCCc1ccc(OC)cc1.CCCc1ccc(OCCOC)cc1.CCCc1ccccc1Br.CCCc1ccccc1C.CCCc1ccccc1OC.CCCc1cccs1.CCN(C)CC12CC3CC(CC(C3)C1)C2.CCN(Cc1ccccc1)CC12CC3CC(CC(C3)C1)C2.CCSc1ccc([N+](=O)[O-])cn1.COC(=O)C1C2CCC(O2)C1C.Cc1ccc(-c2ccccc2)s1.Cc1cccc(-c2cccc3[nH]ccc23)c1.Cc1ccccc1C(=O)O
InChIInChI=1S/C20H29N.C16H18.C15H13N.C14H25N.C14H20.C13H22.C12H17NO.C12H18O2.C11H17N.C11H10S.C11H12S.C10H9NO.2C10H14O.3C10H14.2C9H11Br.C9H14O3.C9H12O.C9H18.C9H16.C8H12O3.C8H8O2.C7H8N2O2S.C7H10S.C7H14.C4H8/c1-2-21(14-16-6-4-3-5-7-16)15-20-11-17-8-18(12-20)10-19(9-17)13-20;1-2-9-16(14-10-5-3-6-11-14)15-12-7-4-8-13-15;1-11-4-2-5-12(10-11)13-6-3-7-15-14(13)8-9-16-15;1-3-15(2)10-14-7-11-4-12(8-14)6-13(5-11)9-14;1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13;1-11(12-5-3-2-4-6-12)13-7-9-14-10-8-13;1-3-4-11-5-7-12(8-6-11)14-10-9-13-2;1-4-5-10-6-8-11(9-7-10)12(2)3;1-9-7-8-11(12-9)10-5-3-2-4-6-10;1-2-5-10-8-9-6-3-4-7-11(9)12-10;1-7(12)9-6-11-10-5-3-2-4-8(9)10;1-3-6-9-7-4-5-8-10(9)11-2;1-3-4-9-5-7-10(11-2)8-6-9;1-3-9(2)10-7-5-4-6-8-10;1-3-6-10-8-5-4-7-9(10)2;1-3-4-10-7-5-9(2)6-8-10;1-2-5-8-6-3-4-7-9(8)10;1-2-3-8-4-6-9(10)7-5-8;1-5-6-3-4-7(12-6)8(5)9(10)11-2;1-2-3-8-4-6-9(10)7-5-8;2*1-2-6-9-7-4-3-5-8-9;1-4-5-2-3-6(11-5)7(4)8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-2-12-7-4-3-6(5-8-7)9(10)11;1-2-4-7-5-3-6-8-7;1-7-5-3-2-4-6-7;1-4-2-3-4/h3-7,17-19H,2,8-15H2,1H3;3-8,10-13,16H,2,9H2,1H3;2-10,16H,1H3;11-13H,3-10H2,1-2H3;2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3;10-12H,2-9H2,1H3;2-6,11H,7-10H2,1H3;5-8H,3-4,9-10H2,1-2H3;6-9H,4-5H2,1-3H3;2-8H,1H3;3-4,6-8H,2,5H2,1H3;2-6,11H,1H3;4-5,7-8H,3,6H2,1-2H3;5-8H,3-4H2,1-2H3;4-9H,3H2,1-2H3;4-5,7-8H,3,6H2,1-2H3;5-8H,3-4H2,1-2H3;3-4,6-7H,2,5H2,1H3;4-7H,2-3H2,1H3;5-8H,3-4H2,1-2H3;4-7,10H,2-3H2,1H3;9H,2-8H2,1H3;2,6,9H,3-5,7-8H2,1H3;4-7H,2-3H2,1H3,(H,9,10);2-5H,1H3,(H,9,10);3-5H,2H2,1H3;3,5-6H,2,4H2,1H3;7H,2-6H2,1H3;4H,2-3H2,1H3/b;;;;;;;;;;;;;;;;;;;;;;6-2+;;;;;;
InChIKeyJMKYJYHWUKJHGJ-GCEYXUEJSA-N
XLogP84.82
TPSA303.38 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds61
Heavy Atoms335
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004748.83
LogP ≤ 584.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Analyze N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene?
The IUPAC name of N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene (CID 158959490) is N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene.
What is the SMILES notation for N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene?
The canonical SMILES for N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene is C/C=C/C1CCCCC1.CC(=O)c1c[nH]c2ccccc12.CC(c1ccccc1)C1CCCCC1.CC(c1ccccc1)N1CCOCC1.CC1C2CCC(O2)C1C(=O)O.CC1CC1.CC1CCCCC1.CCC(C)c1ccccc1.CCCC(c1ccccc1)c1ccccc1.CCCC12CC3CC(CC(C3)C1)C2.CCCC1CCCCC1.CCCc1cc2ccccc2s1.CCCc1ccc(Br)cc1.CCCc1ccc(C)cc1.CCCc1ccc(N(C)C)cc1.CCCc1ccc(O)cc1.CCCc1ccc(OC)cc1.CCCc1ccc(OCCOC)cc1.CCCc1ccccc1Br.CCCc1ccccc1C.CCCc1ccccc1OC.CCCc1cccs1.CCN(C)CC12CC3CC(CC(C3)C1)C2.CCN(Cc1ccccc1)CC12CC3CC(CC(C3)C1)C2.CCSc1ccc([N+](=O)[O-])cn1.COC(=O)C1C2CCC(O2)C1C.Cc1ccc(-c2ccccc2)s1.Cc1cccc(-c2cccc3[nH]ccc23)c1.Cc1ccccc1C(=O)O.
What is the InChIKey of N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene?
The InChIKey is JMKYJYHWUKJHGJ-GCEYXUEJSA-N. The full InChI is InChI=1S/C20H29N.C16H18.C15H13N.C14H25N.C14H20.C13H22.C12H17NO.C12H18O2.C11H17N.C11H10S.C11H12S.C10H9NO.2C10H14O.3C10H14.2C9H11Br.C9H14O3.C9H12O.C9H18.C9H16.C8H12O3.C8H8O2.C7H8N2O2S.C7H10S.C7H14.C4H8/c1-2-21(14-16-6-4-3-5-7-16)15-20-11-17-8-18(12-20)10-19(9-17)13-20;1-2-9-16(14-10-5-3-6-11-14)15-12-7-4-8-13-15;1-11-4-2-5-12(10-11)13-6-3-7-15-14(13)8-9-16-15;1-3-15(2)10-14-7-11-4-12(8-14)6-13(5-11)9-14;1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-2-3-13-7-10-4-11(8-13)6-12(5-10)9-13;1-11(12-5-3-2-4-6-12)13-7-9-14-10-8-13;1-3-4-11-5-7-12(8-6-11)14-10-9-13-2;1-4-5-10-6-8-11(9-7-10)12(2)3;1-9-7-8-11(12-9)10-5-3-2-4-6-10;1-2-5-10-8-9-6-3-4-7-11(9)12-10;1-7(12)9-6-11-10-5-3-2-4-8(9)10;1-3-6-9-7-4-5-8-10(9)11-2;1-3-4-9-5-7-10(11-2)8-6-9;1-3-9(2)10-7-5-4-6-8-10;1-3-6-10-8-5-4-7-9(10)2;1-3-4-10-7-5-9(2)6-8-10;1-2-5-8-6-3-4-7-9(8)10;1-2-3-8-4-6-9(10)7-5-8;1-5-6-3-4-7(12-6)8(5)9(10)11-2;1-2-3-8-4-6-9(10)7-5-8;2*1-2-6-9-7-4-3-5-8-9;1-4-5-2-3-6(11-5)7(4)8(9)10;1-6-4-2-3-5-7(6)8(9)10;1-2-12-7-4-3-6(5-8-7)9(10)11;1-2-4-7-5-3-6-8-7;1-7-5-3-2-4-6-7;1-4-2-3-4/h3-7,17-19H,2,8-15H2,1H3;3-8,10-13,16H,2,9H2,1H3;2-10,16H,1H3;11-13H,3-10H2,1-2H3;2,4-5,8-9,12,14H,3,6-7,10-11H2,1H3;10-12H,2-9H2,1H3;2-6,11H,7-10H2,1H3;5-8H,3-4,9-10H2,1-2H3;6-9H,4-5H2,1-3H3;2-8H,1H3;3-4,6-8H,2,5H2,1H3;2-6,11H,1H3;4-5,7-8H,3,6H2,1-2H3;5-8H,3-4H2,1-2H3;4-9H,3H2,1-2H3;4-5,7-8H,3,6H2,1-2H3;5-8H,3-4H2,1-2H3;3-4,6-7H,2,5H2,1H3;4-7H,2-3H2,1H3;5-8H,3-4H2,1-2H3;4-7,10H,2-3H2,1H3;9H,2-8H2,1H3;2,6,9H,3-5,7-8H2,1H3;4-7H,2-3H2,1H3,(H,9,10);2-5H,1H3,(H,9,10);3-5H,2H2,1H3;3,5-6H,2,4H2,1H3;7H,2-6H2,1H3;4H,2-3H2,1H3/b;;;;;;;;;;;;;;;;;;;;;;6-2+;;;;;;.
What are the key properties of N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene?
N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene has a molecular weight of 4748.83 g/mol, XLogP of 84.82, 61 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-benzylethanamine;N-(1-adamantylmethyl)-N-methylethanamine;1-bromo-2-propylbenzene;1-bromo-4-propylbenzene;butan-2-ylbenzene;1-cyclohexylethylbenzene;N,N-dimethyl-4-propylaniline;2-ethylsulfanyl-5-nitropyridine;1-(1H-indol-3-yl)ethanone;1-(2-methoxyethoxy)-4-propylbenzene;1-methoxy-2-propylbenzene;1-methoxy-4-propylbenzene;2-methylbenzoic acid;methylcyclohexane;methylcyclopropane;methyl 3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate;3-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;4-(3-methylphenyl)-1H-indole;2-methyl-5-phenylthiophene;1-methyl-2-propylbenzene;1-methyl-4-propylbenzene;1-phenylbutylbenzene;4-(1-phenylethyl)morpholine;[(E)-prop-1-enyl]cyclohexane;1-propyladamantane;2-propyl-1-benzothiophene;propylcyclohexane;4-propylphenol;2-propylthiophene is sourced from PubChem (CID 158959490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).