1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile

C17H23NO — CID 65390367

IUPAC1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCOc1ccccc1CC1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C17H23NO/c1-16(2)8-10-17(13-18,11-9-16)12-14-6-4-5-7-15(14)19-3/h4-7H,8-12H2,1-3H3
InChIKeyALFVIAWPPQJVLH-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.35
Rot. Bonds3

About 1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile

1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 65390367) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID65390367
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCOc1ccccc1CC1(C#N)CCC(C)(C)CC1
InChIInChI=1S/C17H23NO/c1-16(2)8-10-17(13-18,11-9-16)12-14-6-4-5-7-15(14)19-3/h4-7H,8-12H2,1-3H3
InChIKeyALFVIAWPPQJVLH-UHFFFAOYSA-N
XLogP4.35
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-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

4-tert-butyl-1-[(2-methoxyphenyl)methyl]cyclohexane-1-carbonitrile
CID 65402654
1-[(5-ethyl-2-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837091
3-[(2-methoxyphenyl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 65408987
1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 65389386
1-[(2-methoxy-5-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 65376622
1-[(2-methoxyphenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79834373
2-[(2-methoxyphenyl)methyl]-2-methylpyrrolidine
CID 66466669
1-[(2-methoxyphenyl)methyl]-2,2-dimethylcyclohexan-1-ol
CID 79852943
1-[(3-chlorophenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 65392356
[1-[(2-methoxyphenyl)methyl]cyclopentyl]methanamine
CID 62725891
1-[1-[(2-methoxyphenyl)methyl]cyclopropyl]-N-methylmethanamine
CID 66025080
1-[[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242579

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (CID 65390367) is 1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is COc1ccccc1CC1(C#N)CCC(C)(C)CC1.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is ALFVIAWPPQJVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-16(2)8-10-17(13-18,11-9-16)12-14-6-4-5-7-15(14)19-3/h4-7H,8-12H2,1-3H3.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 65390367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).