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

C17H23N — CID 65378501

IUPAC1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
SMILESCc1cc(C)cc(CC2(C#N)CCCC(C)C2)c1
InChIInChI=1S/C17H23N/c1-13-5-4-6-17(10-13,12-18)11-16-8-14(2)7-15(3)9-16/h7-9,13H,4-6,10-11H2,1-3H3
InChIKeyLKIFPRTURTWYOJ-UHFFFAOYSA-N
MW241.38 g/mol
LogP4.57
Rot. Bonds2

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

1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile (PubChem CID 65378501) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
PubChem CID65378501
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
SMILESCc1cc(C)cc(CC2(C#N)CCCC(C)C2)c1
InChIInChI=1S/C17H23N/c1-13-5-4-6-17(10-13,12-18)11-16-8-14(2)7-15(3)9-16/h7-9,13H,4-6,10-11H2,1-3H3
InChIKeyLKIFPRTURTWYOJ-UHFFFAOYSA-N
XLogP4.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Diphenylacetonitrile
CID 6837
(1,1'-Biphenyl)-4-carbonitrile, 4'-hexyl-
CID 38764
(4-tert-Butylphenyl)acetonitrile
CID 76784
2-Phenylhexanenitrile
CID 97799
4'-Octyl-4-cyanobiphenyl
CID 104289
2-Phenylpropionitrile
CID 15761
Benzeneacetonitrile, alpha-ethyl-
CID 95334
4-(4-Propylcyclohexyl)benzonitrile
CID 109061
1,3-Benzenediacetonitrile
CID 69375
2,3-Diphenylpropiononitrile
CID 95296
2-Benzyl-2-methyl-3-butenitrile
CID 5463804
3,3-Diphenylpropiononitrile
CID 75295

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile (CID 65378501) is 1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile is Cc1cc(C)cc(CC2(C#N)CCCC(C)C2)c1.
What is the InChIKey of 1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
The InChIKey is LKIFPRTURTWYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c1-13-5-4-6-17(10-13,12-18)11-16-8-14(2)7-15(3)9-16/h7-9,13H,4-6,10-11H2,1-3H3.
What are the key properties of 1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
1-[(3,5-dimethylphenyl)methyl]-3-methylcyclohexane-1-carbonitrile has a molecular weight of 241.38 g/mol, XLogP of 4.57, 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]-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65378501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).