1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile

C16H21N — CID 65377840

IUPAC1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCc1cc(C)cc(CC2(C#N)CCCCC2)c1
InChIInChI=1S/C16H21N/c1-13-8-14(2)10-15(9-13)11-16(12-17)6-4-3-5-7-16/h8-10H,3-7,11H2,1-2H3
InChIKeyDZTBFTKWKWRTBG-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.32
Rot. Bonds2

About 1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile

1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile (PubChem CID 65377840) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile
PubChem CID65377840
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile
SMILESCc1cc(C)cc(CC2(C#N)CCCCC2)c1
InChIInChI=1S/C16H21N/c1-13-8-14(2)10-15(9-13)11-16(12-17)6-4-3-5-7-16/h8-10H,3-7,11H2,1-2H3
InChIKeyDZTBFTKWKWRTBG-UHFFFAOYSA-N
XLogP4.32
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile 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

1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 65378501
1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80601404
1-[(3,5-dimethylphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65424458
1-[(4-ethylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65378669
1-[[2-(3,5-dimethylphenyl)quinolin-7-yl]methyl]cyclopentane-1-carbonitrile
CID 167260709
1-[(4-iodophenyl)methyl]cycloheptane-1-carbonitrile
CID 65491776
1-[(4-chlorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65377832
1-[(4-hydroxyphenyl)methyl]cyclooctane-1-carbonitrile
CID 80602331
1-[(3,5-dimethylphenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65394622
1-(2,3-dihydro-1H-inden-5-ylmethyl)cyclooctane-1-carbonitrile
CID 80601961
1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929250
1-[(3-fluorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65379302

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile (CID 65377840) is 1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile is Cc1cc(C)cc(CC2(C#N)CCCCC2)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is DZTBFTKWKWRTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-13-8-14(2)10-15(9-13)11-16(12-17)6-4-3-5-7-16/h8-10H,3-7,11H2,1-2H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile?
1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 227.35 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 65377840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).