4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile

C18H25N — CID 66584989

IUPAC4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
SMILESCC(C)(C)CC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H25N/c1-18(2,3)12-14-4-8-16(9-5-14)17-10-6-15(13-19)7-11-17/h6-7,10-11,14,16H,4-5,8-9,12H2,1-3H3
InChIKeyOLPOYEAWXKUFSV-UHFFFAOYSA-N
MW255.41 g/mol
LogP5.27
Rot. Bonds2

About 4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile

4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile (PubChem CID 66584989) has the molecular formula C18H25N and a molecular weight of 255.41 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
PubChem CID66584989
Molecular FormulaC18H25N
Molecular Weight255.41 g/mol
Exact Mass255.20
IUPAC Name4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile
SMILESCC(C)(C)CC1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H25N/c1-18(2,3)12-14-4-8-16(9-5-14)17-10-6-15(13-19)7-11-17/h6-7,10-11,14,16H,4-5,8-9,12H2,1-3H3
InChIKeyOLPOYEAWXKUFSV-UHFFFAOYSA-N
XLogP5.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.41
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[4-(2,2-dimethylpropyl)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-methylcyclohexyl)benzonitrile
CID 18464047
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424
4-[4-(3-methylpentyl)cyclohexyl]benzonitrile
CID 22755305
4-[4-[2-(4-butylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 139659671
4-[4-[2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67707796
4-[[4-(4-ethylcyclohexyl)phenyl]-difluoromethoxy]benzonitrile
CID 67595253
4-[4-(ethenoxymethyl)cyclohexyl]benzonitrile
CID 18651101
4-[4-(3-fluoroprop-2-enyl)cyclohexyl]benzonitrile
CID 54020861
4-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 59875355
4-[4-(5-oxopent-3-enyl)cyclohexyl]benzonitrile
CID 56637470
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile?
The IUPAC name of 4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile (CID 66584989) is 4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile.
What is the SMILES notation for 4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile?
The canonical SMILES for 4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile is CC(C)(C)CC1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile?
The InChIKey is OLPOYEAWXKUFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N/c1-18(2,3)12-14-4-8-16(9-5-14)17-10-6-15(13-19)7-11-17/h6-7,10-11,14,16H,4-5,8-9,12H2,1-3H3.
What are the key properties of 4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile?
4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile has a molecular weight of 255.41 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylpropyl)cyclohexyl]benzonitrile is sourced from PubChem (CID 66584989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).