3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile

C16H22N2 — CID 107447814

IUPAC3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile
SMILESCC(C)C1CCCC(Nc2cccc(C#N)c2)C1
InChIInChI=1S/C16H22N2/c1-12(2)14-6-4-8-16(10-14)18-15-7-3-5-13(9-15)11-17/h3,5,7,9,12,14,16,18H,4,6,8,10H2,1-2H3
InChIKeySNIQQXYSYFQRBO-UHFFFAOYSA-N
MW242.37 g/mol
LogP4.18
Rot. Bonds3

About 3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile

3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile (PubChem CID 107447814) has the molecular formula C16H22N2 and a molecular weight of 242.37 g/mol. Its IUPAC name is 3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile
PubChem CID107447814
Molecular FormulaC16H22N2
Molecular Weight242.37 g/mol
Exact Mass242.18
IUPAC Name3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile
SMILESCC(C)C1CCCC(Nc2cccc(C#N)c2)C1
InChIInChI=1S/C16H22N2/c1-12(2)14-6-4-8-16(10-14)18-15-7-3-5-13(9-15)11-17/h3,5,7,9,12,14,16,18H,4,6,8,10H2,1-2H3
InChIKeySNIQQXYSYFQRBO-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(cyclododecylamino)benzonitrile
CID 63422717
3-[[3-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 64757163
3-[(2,6-dimethylcyclohexyl)amino]benzonitrile
CID 43098261
3-[(3-methoxycyclobutyl)amino]benzonitrile
CID 104869053
2-[(3-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107447813
3-[3-[(3-propan-2-ylcyclohexyl)amino]phenyl]propan-1-ol
CID 107448741
3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
CID 124512100
N-(3-methylphenyl)-4-propan-2-ylcycloheptan-1-amine
CID 65087459
3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]benzonitrile
CID 115997321
N-(3-propan-2-ylcyclohexyl)-2,3-dihydro-1H-inden-5-amine
CID 107447796
3,5-dimethyl-N-(3-propan-2-ylcyclohexyl)aniline
CID 107447823
3,5-difluoro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107447829

Frequently Asked Questions

What is the IUPAC name of 3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile?
The IUPAC name of 3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile (CID 107447814) is 3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile is CC(C)C1CCCC(Nc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile?
The InChIKey is SNIQQXYSYFQRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2/c1-12(2)14-6-4-8-16(10-14)18-15-7-3-5-13(9-15)11-17/h3,5,7,9,12,14,16,18H,4,6,8,10H2,1-2H3.
What are the key properties of 3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile?
3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile has a molecular weight of 242.37 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 107447814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).