4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile

C16H22N2 — CID 43194954

IUPAC4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile
SMILESCC(NC1CCCCC1C)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2/c1-12-5-3-4-6-16(12)18-13(2)15-9-7-14(11-17)8-10-15/h7-10,12-13,16,18H,3-6H2,1-2H3
InChIKeyBPGSJKPPVGTDEW-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.79
Rot. Bonds3

About 4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile

4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile (PubChem CID 43194954) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile
PubChem CID43194954
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile
SMILESCC(NC1CCCCC1C)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2/c1-12-5-3-4-6-16(12)18-13(2)15-9-7-14(11-17)8-10-15/h7-10,12-13,16,18H,3-6H2,1-2H3
InChIKeyBPGSJKPPVGTDEW-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[(2,4-dimethylcyclohexyl)amino]ethyl]benzonitrile
CID 63994071
N-[1-(4-bromophenyl)ethyl]-2-methylcyclohexan-1-amine
CID 43080246
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methylcyclopentan-1-amine
CID 81353352
N-[1-(4-chlorophenyl)ethyl]-2-methylcyclopentan-1-amine
CID 63277047
cis-(1R,2S)-2-methyl-N-[(1S)-1-phenylethyl]cyclopentan-1-amine
CID 95377362
trans-(1S,2S)-2-methyl-N-[(1S)-1-phenylethyl]cyclopentan-1-amine
CID 95377360
4-[(2-methylcyclohexyl)amino]benzonitrile
CID 43178854
cis-(1R,2S)-2-methyl-N-[(1S)-1-pyridin-4-ylethyl]cyclopentan-1-amine
CID 95377359
4-[1-[(3-methylcyclobutyl)amino]ethyl]benzonitrile
CID 115906392
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine
CID 43194983
2-[[(1S)-1-(4-methylphenyl)ethyl]amino]cyclohexane-1-carbonitrile
CID 81357000
4-[1-[(4,4-dimethylcycloheptyl)amino]ethyl]benzonitrile
CID 65084191

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile (CID 43194954) is 4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile is CC(NC1CCCCC1C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile?
The InChIKey is BPGSJKPPVGTDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-12-5-3-4-6-16(12)18-13(2)15-9-7-14(11-17)8-10-15/h7-10,12-13,16,18H,3-6H2,1-2H3.
What are the key properties of 4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile?
4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile has a molecular weight of 242.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methylcyclohexyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 43194954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).