3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile

C16H22N2 — CID 107106883

IUPAC3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCC1CCC(C)CC1
InChIInChI=1S/C16H22N2/c1-12-6-8-14(9-7-12)11-18-16-13(2)4-3-5-15(16)10-17/h3-5,12,14,18H,6-9,11H2,1-2H3
InChIKeyOHOLBYSJDQIRKV-UHFFFAOYSA-N
MW242.37 g/mol
LogP4.10
Rot. Bonds3

About 3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile

3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile (PubChem CID 107106883) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile
PubChem CID107106883
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile
SMILESCc1cccc(C#N)c1NCC1CCC(C)CC1
InChIInChI=1S/C16H22N2/c1-12-6-8-14(9-7-12)11-18-16-13(2)4-3-5-15(16)10-17/h3-5,12,14,18H,6-9,11H2,1-2H3
InChIKeyOHOLBYSJDQIRKV-UHFFFAOYSA-N
XLogP4.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[(1-methylpiperidin-3-yl)methylamino]benzonitrile
CID 107106742
2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
CID 107111087
3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile
CID 107107037
3-methyl-2-[2-(3-methylcyclohexyl)ethylamino]benzonitrile
CID 107106941
2-[(2-cyano-6-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 107106136
2-[(1-cyclopropylcyclopropyl)methylamino]-3-methylbenzonitrile
CID 114096032
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methylbenzonitrile
CID 107107023
3-methyl-2-[(3-methylcyclobutyl)amino]benzonitrile
CID 107107233
2-(3-ethoxypropylamino)-3-methylbenzonitrile
CID 107106379
2-fluoro-3-[[(4-methylcyclohexyl)methylamino]methyl]benzonitrile
CID 107114585
2,6-dimethyl-N-(oxan-4-ylmethyl)aniline
CID 62387138
2-(cyclobutylamino)-3-methylbenzonitrile
CID 107106808

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile?
The IUPAC name of 3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile (CID 107106883) is 3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile is Cc1cccc(C#N)c1NCC1CCC(C)CC1.
What is the InChIKey of 3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile?
The InChIKey is OHOLBYSJDQIRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-12-6-8-14(9-7-12)11-18-16-13(2)4-3-5-15(16)10-17/h3-5,12,14,18H,6-9,11H2,1-2H3.
What are the key properties of 3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile?
3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile has a molecular weight of 242.37 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylcyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 107106883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).