2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile

C16H21N — CID 22942556

IUPAC2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile
SMILESCc1cc(C2CCC(C)CC2)cc(C)c1C#N
InChIInChI=1S/C16H21N/c1-11-4-6-14(7-5-11)15-8-12(2)16(10-17)13(3)9-15/h8-9,11,14H,4-7H2,1-3H3
InChIKeyCFRYGMKCDXTGJC-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.47
Rot. Bonds1

About 2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile

2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile (PubChem CID 22942556) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile
PubChem CID22942556
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile
SMILESCc1cc(C2CCC(C)CC2)cc(C)c1C#N
InChIInChI=1S/C16H21N/c1-11-4-6-14(7-5-11)15-8-12(2)16(10-17)13(3)9-15/h8-9,11,14H,4-7H2,1-3H3
InChIKeyCFRYGMKCDXTGJC-UHFFFAOYSA-N
XLogP4.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,6-dimethyl-4-(4-methylcyclohexyl)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 2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile?
The IUPAC name of 2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile (CID 22942556) is 2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile.
What is the SMILES notation for 2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile?
The canonical SMILES for 2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile is Cc1cc(C2CCC(C)CC2)cc(C)c1C#N.
What is the InChIKey of 2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile?
The InChIKey is CFRYGMKCDXTGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-11-4-6-14(7-5-11)15-8-12(2)16(10-17)13(3)9-15/h8-9,11,14H,4-7H2,1-3H3.
What are the key properties of 2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile?
2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile has a molecular weight of 227.35 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(4-methylcyclohexyl)benzonitrile is sourced from PubChem (CID 22942556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).