4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile

C22H31N — CID 22886911

IUPAC4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
SMILESCC1CCC(C2CCC(CCc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C22H31N/c1-17-2-12-21(13-3-17)22-14-10-19(11-15-22)5-4-18-6-8-20(16-23)9-7-18/h6-9,17,19,21-22H,2-5,10-15H2,1H3
InChIKeyKAHBRDUQEQGTRY-UHFFFAOYSA-N
MW309.50 g/mol
LogP6.12
Rot. Bonds4

About 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile

4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile (PubChem CID 22886911) has the molecular formula C22H31N and a molecular weight of 309.50 g/mol. Its IUPAC name is 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
PubChem CID22886911
Molecular FormulaC22H31N
Molecular Weight309.50 g/mol
Exact Mass309.25
IUPAC Name4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile
SMILESCC1CCC(C2CCC(CCc3ccc(C#N)cc3)CC2)CC1
InChIInChI=1S/C22H31N/c1-17-2-12-21(13-3-17)22-14-10-19(11-15-22)5-4-18-6-8-20(16-23)9-7-18/h6-9,17,19,21-22H,2-5,10-15H2,1H3
InChIKeyKAHBRDUQEQGTRY-UHFFFAOYSA-N
XLogP6.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile (CID 22886911) is 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile is CC1CCC(C2CCC(CCc3ccc(C#N)cc3)CC2)CC1.
What is the InChIKey of 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile?
The InChIKey is KAHBRDUQEQGTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N/c1-17-2-12-21(13-3-17)22-14-10-19(11-15-22)5-4-18-6-8-20(16-23)9-7-18/h6-9,17,19,21-22H,2-5,10-15H2,1H3.
What are the key properties of 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile?
4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile has a molecular weight of 309.50 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzonitrile is sourced from PubChem (CID 22886911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).