4-[4-(3-methylpentyl)cyclohexyl]benzonitrile

C19H27N — CID 22755305

IUPAC4-[4-(3-methylpentyl)cyclohexyl]benzonitrile
SMILESCCC(C)CCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H27N/c1-3-15(2)4-5-16-6-10-18(11-7-16)19-12-8-17(14-20)9-13-19/h8-9,12-13,15-16,18H,3-7,10-11H2,1-2H3
InChIKeyMBNJMSHZICKETJ-UHFFFAOYSA-N
MW269.43 g/mol
LogP5.66
Rot. Bonds5

About 4-[4-(3-methylpentyl)cyclohexyl]benzonitrile

4-[4-(3-methylpentyl)cyclohexyl]benzonitrile (PubChem CID 22755305) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is 4-[4-(3-methylpentyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-methylpentyl)cyclohexyl]benzonitrile
PubChem CID22755305
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name4-[4-(3-methylpentyl)cyclohexyl]benzonitrile
SMILESCCC(C)CCC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H27N/c1-3-15(2)4-5-16-6-10-18(11-7-16)19-12-8-17(14-20)9-13-19/h8-9,12-13,15-16,18H,3-7,10-11H2,1-2H3
InChIKeyMBNJMSHZICKETJ-UHFFFAOYSA-N
XLogP5.66
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.43
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[4-(3-methylpentyl)cyclohexyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
4-[4-(3-hept-1-enoxybutyl)cyclohexyl]benzonitrile
CID 57048953
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
CID 66584989
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
3-methylpentylcyclopropane
CID 56979389
4-[[(4-cyanophenyl)-[4-(4-hexylcyclohexyl)phenyl]methoxy]-[4-(4-hexylcyclohexyl)phenyl]methyl]benzonitrile
CID 70529932
4-[4-(4-butan-2-yloxycyclohexyl)phenyl]benzonitrile
CID 21318379
4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 144971677
4-[4-[3-(4-propylcyclohexyl)propoxy]cyclohexyl]benzonitrile
CID 19739052
4-(4-methylcyclohexyl)benzonitrile
CID 18464047

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylpentyl)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(3-methylpentyl)cyclohexyl]benzonitrile (CID 22755305) is 4-[4-(3-methylpentyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-methylpentyl)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(3-methylpentyl)cyclohexyl]benzonitrile is CCC(C)CCC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(3-methylpentyl)cyclohexyl]benzonitrile?
The InChIKey is MBNJMSHZICKETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N/c1-3-15(2)4-5-16-6-10-18(11-7-16)19-12-8-17(14-20)9-13-19/h8-9,12-13,15-16,18H,3-7,10-11H2,1-2H3.
What are the key properties of 4-[4-(3-methylpentyl)cyclohexyl]benzonitrile?
4-[4-(3-methylpentyl)cyclohexyl]benzonitrile has a molecular weight of 269.43 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylpentyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 22755305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).