3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile

C16H22N2 — CID 43761537

IUPAC3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile
SMILESCC1CCC(NC(C)c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H22N2/c1-12-6-8-16(9-7-12)18-13(2)15-5-3-4-14(10-15)11-17/h3-5,10,12-13,16,18H,6-9H2,1-2H3
InChIKeyALAQOPYXDGBSIM-UHFFFAOYSA-N
MW242.37 g/mol
LogP3.79
Rot. Bonds3

About 3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile

3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile (PubChem CID 43761537) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile
PubChem CID43761537
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile
SMILESCC1CCC(NC(C)c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H22N2/c1-12-6-8-16(9-7-12)18-13(2)15-5-3-4-14(10-15)11-17/h3-5,10,12-13,16,18H,6-9H2,1-2H3
InChIKeyALAQOPYXDGBSIM-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

3-[1-[(4-ethylcyclohexyl)amino]ethyl]benzonitrile
CID 61466987
3-[1-[(1-methylpiperidin-4-yl)amino]ethyl]benzonitrile
CID 43775849
3-[1-[(1,2-dimethylpiperidin-4-yl)amino]ethyl]benzonitrile
CID 81342944
3-[1-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethyl]benzonitrile
CID 65471212
3-[1-(3-cyanophenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65066622
3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260
3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
CID 43775658
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylcycloheptan-1-amine
CID 81368625
3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile
CID 60973082
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[1-(2-cyclopentylethylamino)ethyl]benzonitrile
CID 54931681
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile (CID 43761537) is 3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile is CC1CCC(NC(C)c2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile?
The InChIKey is ALAQOPYXDGBSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-12-6-8-16(9-7-12)18-13(2)15-5-3-4-14(10-15)11-17/h3-5,10,12-13,16,18H,6-9H2,1-2H3.
What are the key properties of 3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile?
3-[1-[(4-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 3-[1-[(4-methylcyclohexyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 43761537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).