1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide

C16H21N3O — CID 115441349

IUPAC1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(CN)(C(=O)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H21N3O/c1-12-5-7-16(11-18,8-6-12)15(20)19-14-4-2-3-13(9-14)10-17/h2-4,9,12H,5-8,11,18H2,1H3,(H,19,20)
InChIKeyLUKDNADXQWNDQF-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds3

About 1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide

1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide (PubChem CID 115441349) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide
PubChem CID115441349
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(CN)(C(=O)Nc2cccc(C#N)c2)CC1
InChIInChI=1S/C16H21N3O/c1-12-5-7-16(11-18,8-6-12)15(20)19-14-4-2-3-13(9-14)10-17/h2-4,9,12H,5-8,11,18H2,1H3,(H,19,20)
InChIKeyLUKDNADXQWNDQF-UHFFFAOYSA-N
XLogP2.65
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-N-(4-cyanophenyl)-4-methylcyclohexane-1-carboxamide
CID 115441362
1-(aminomethyl)-4-methyl-N-(3-propan-2-ylphenyl)cyclohexane-1-carboxamide
CID 115441440
1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
CID 62526001
1-(aminomethyl)-N-(3,5-difluorophenyl)-4-methylcyclohexane-1-carboxamide
CID 115441375
1-(aminomethyl)-4-methyl-N-thiophen-3-ylcyclohexane-1-carboxamide
CID 113310541
1-amino-N-(3-cyanophenyl)cyclobutane-1-carboxamide
CID 81179740
1-(aminomethyl)-N-[4-(dimethylamino)phenyl]-4-methylcyclohexane-1-carboxamide
CID 115441564
N-(3-cyanophenyl)-1-(3-methylbutyl)cyclohexane-1-carboxamide
CID 141114717
1-(aminomethyl)-N-(3-fluoro-5-methylphenyl)-4-methylcyclohexane-1-carboxamide
CID 115442356
1-N-(3-bromophenyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108983671
1-(aminomethyl)-N-(3-fluoro-2-methylphenyl)-4-methylcyclohexane-1-carboxamide
CID 115441999
cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95388658

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide (CID 115441349) is 1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide is CC1CCC(CN)(C(=O)Nc2cccc(C#N)c2)CC1.
What is the InChIKey of 1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide?
The InChIKey is LUKDNADXQWNDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-5-7-16(11-18,8-6-12)15(20)19-14-4-2-3-13(9-14)10-17/h2-4,9,12H,5-8,11,18H2,1H3,(H,19,20).
What are the key properties of 1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide?
1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide has a molecular weight of 271.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 115441349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).