3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline

C131H208N18O7 — CID 159792126

IUPAC3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline
SMILESCC(C)(C)Nc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1.CC(C)(C)Nc1ccc(CN2CCCC2)cc1.CC(C)(C)Nc1ccc(CN2CCCCC2)cc1.CC(C)(C)Nc1ccc(N2CCNCC2)cc1.CC(C)(C)Nc1ccc(N2CCOCC2)cc1.CN1CCN(c2ccc(NC(C)(C)C)cc2)CC1.COc1ccc(N(C)C(C)(C)C)c(OC)c1.COc1ccc(NC(C)(C)C)c(OC)c1.Cc1ccc(C#N)cc1NC(C)(C)C
InChIInChI=1S/C20H32N2O2.C16H26N2.C15H25N3.C15H24N2.C14H23N3.C14H22N2O.C13H21NO2.C12H16N2.C12H19NO2/c1-19(2,3)21-17-9-7-15(8-10-17)16-11-13-22(14-12-16)18(23)24-20(4,5)6;1-16(2,3)17-15-9-7-14(8-10-15)13-18-11-5-4-6-12-18;1-15(2,3)16-13-5-7-14(8-6-13)18-11-9-17(4)10-12-18;1-15(2,3)16-14-8-6-13(7-9-14)12-17-10-4-5-11-17;1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17;1-14(2,3)15-12-4-6-13(7-5-12)16-8-10-17-11-9-16;1-13(2,3)14(4)11-8-7-10(15-5)9-12(11)16-6;1-9-5-6-10(8-13)7-11(9)14-12(2,3)4;1-12(2,3)13-10-7-6-9(14-4)8-11(10)15-5/h7-10,16,21H,11-14H2,1-6H3;7-10,17H,4-6,11-13H2,1-3H3;5-8,16H,9-12H2,1-4H3;6-9,16H,4-5,10-12H2,1-3H3;4-7,15-16H,8-11H2,1-3H3;4-7,15H,8-11H2,1-3H3;7-9H,1-6H3;5-7,14H,1-4H3;6-8,13H,1-5H3
InChIKeyNIRRMPXVJCWJKX-UHFFFAOYSA-N
MW2147.22 g/mol
LogP29.01
Rot. Bonds21

About 3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline

3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline (PubChem CID 159792126) has the molecular formula C131H208N18O7 and a molecular weight of 2147.22 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline.

Molecular Properties

Compound Name3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline
PubChem CID159792126
Molecular FormulaC131H208N18O7
Molecular Weight2147.22 g/mol
Exact Mass2145.65
IUPAC Name3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline
SMILESCC(C)(C)Nc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1.CC(C)(C)Nc1ccc(CN2CCCC2)cc1.CC(C)(C)Nc1ccc(CN2CCCCC2)cc1.CC(C)(C)Nc1ccc(N2CCNCC2)cc1.CC(C)(C)Nc1ccc(N2CCOCC2)cc1.CN1CCN(c2ccc(NC(C)(C)C)cc2)CC1.COc1ccc(N(C)C(C)(C)C)c(OC)c1.COc1ccc(NC(C)(C)C)c(OC)c1.Cc1ccc(C#N)cc1NC(C)(C)C
InChIInChI=1S/C20H32N2O2.C16H26N2.C15H25N3.C15H24N2.C14H23N3.C14H22N2O.C13H21NO2.C12H16N2.C12H19NO2/c1-19(2,3)21-17-9-7-15(8-10-17)16-11-13-22(14-12-16)18(23)24-20(4,5)6;1-16(2,3)17-15-9-7-14(8-10-15)13-18-11-5-4-6-12-18;1-15(2,3)16-13-5-7-14(8-6-13)18-11-9-17(4)10-12-18;1-15(2,3)16-14-8-6-13(7-9-14)12-17-10-4-5-11-17;1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17;1-14(2,3)15-12-4-6-13(7-5-12)16-8-10-17-11-9-16;1-13(2,3)14(4)11-8-7-10(15-5)9-12(11)16-6;1-9-5-6-10(8-13)7-11(9)14-12(2,3)4;1-12(2,3)13-10-7-6-9(14-4)8-11(10)15-5/h7-10,16,21H,11-14H2,1-6H3;7-10,17H,4-6,11-13H2,1-3H3;5-8,16H,9-12H2,1-4H3;6-9,16H,4-5,10-12H2,1-3H3;4-7,15-16H,8-11H2,1-3H3;4-7,15H,8-11H2,1-3H3;7-9H,1-6H3;5-7,14H,1-4H3;6-8,13H,1-5H3
InChIKeyNIRRMPXVJCWJKX-UHFFFAOYSA-N
XLogP29.01
TPSA230.43 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002147.22
LogP ≤ 529.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline with MolForge

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Related Compounds

N-(4-cyanophenyl)-4-[[4-[4-[[4-[4-[[1-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-4-ylidene]-phenylmethyl]phenyl]phenyl]-[1-[(4-propan-2-yloxyphenyl)carbamoyl]piperidin-4-ylidene]methyl]phenyl]phenyl]-phenylmethylidene]piperidine-1-carboxamide
CID 123831105
5-(2,4-dimethoxyanilino)-6-methylidenepiperidin-2-one;5-(2,4-dimethoxy-N-methylanilino)-6-methylidenepiperidin-2-one;6-methylidene-5-[4-(4-methylpiperazin-1-yl)anilino]piperidin-2-one;6-methylidene-5-(4-morpholin-4-ylanilino)piperidin-2-one;6-methylidene-5-[4-(piperidin-1-ylmethyl)anilino]piperidin-2-one;6-methylidene-5-[4-(pyrrolidin-1-ylmethyl)anilino]piperidin-2-one;4-methyl-3-[(2-methylidene-6-oxopiperidin-3-yl)amino]benzonitrile
CID 158888182

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline?
The IUPAC name of 3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline (CID 159792126) is 3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline.
What is the SMILES notation for 3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline?
The canonical SMILES for 3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline is CC(C)(C)Nc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1.CC(C)(C)Nc1ccc(CN2CCCC2)cc1.CC(C)(C)Nc1ccc(CN2CCCCC2)cc1.CC(C)(C)Nc1ccc(N2CCNCC2)cc1.CC(C)(C)Nc1ccc(N2CCOCC2)cc1.CN1CCN(c2ccc(NC(C)(C)C)cc2)CC1.COc1ccc(N(C)C(C)(C)C)c(OC)c1.COc1ccc(NC(C)(C)C)c(OC)c1.Cc1ccc(C#N)cc1NC(C)(C)C.
What is the InChIKey of 3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline?
The InChIKey is NIRRMPXVJCWJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2.C16H26N2.C15H25N3.C15H24N2.C14H23N3.C14H22N2O.C13H21NO2.C12H16N2.C12H19NO2/c1-19(2,3)21-17-9-7-15(8-10-17)16-11-13-22(14-12-16)18(23)24-20(4,5)6;1-16(2,3)17-15-9-7-14(8-10-15)13-18-11-5-4-6-12-18;1-15(2,3)16-13-5-7-14(8-6-13)18-11-9-17(4)10-12-18;1-15(2,3)16-14-8-6-13(7-9-14)12-17-10-4-5-11-17;1-14(2,3)16-12-4-6-13(7-5-12)17-10-8-15-9-11-17;1-14(2,3)15-12-4-6-13(7-5-12)16-8-10-17-11-9-16;1-13(2,3)14(4)11-8-7-10(15-5)9-12(11)16-6;1-9-5-6-10(8-13)7-11(9)14-12(2,3)4;1-12(2,3)13-10-7-6-9(14-4)8-11(10)15-5/h7-10,16,21H,11-14H2,1-6H3;7-10,17H,4-6,11-13H2,1-3H3;5-8,16H,9-12H2,1-4H3;6-9,16H,4-5,10-12H2,1-3H3;4-7,15-16H,8-11H2,1-3H3;4-7,15H,8-11H2,1-3H3;7-9H,1-6H3;5-7,14H,1-4H3;6-8,13H,1-5H3.
What are the key properties of 3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline?
3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline has a molecular weight of 2147.22 g/mol, XLogP of 29.01, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-methylbenzonitrile;tert-butyl 4-[4-(tert-butylamino)phenyl]piperidine-1-carboxylate;N-tert-butyl-2,4-dimethoxyaniline;N-tert-butyl-2,4-dimethoxy-N-methylaniline;N-tert-butyl-4-(4-methylpiperazin-1-yl)aniline;N-tert-butyl-4-morpholin-4-ylaniline;N-tert-butyl-4-piperazin-1-ylaniline;N-tert-butyl-4-(piperidin-1-ylmethyl)aniline;N-tert-butyl-4-(pyrrolidin-1-ylmethyl)aniline is sourced from PubChem (CID 159792126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).