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

C17H23NO2 — CID 79131144

IUPAC1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCOc1ccc(C(O)C2(C#N)CCC(C)(C)CC2)cc1
InChIInChI=1S/C17H23NO2/c1-16(2)8-10-17(12-18,11-9-16)15(19)13-4-6-14(20-3)7-5-13/h4-7,15,19H,8-11H2,1-3H3
InChIKeyQNYKMCKNBITEPU-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.84
Rot. Bonds3

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

1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 79131144) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID79131144
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCOc1ccc(C(O)C2(C#N)CCC(C)(C)CC2)cc1
InChIInChI=1S/C17H23NO2/c1-16(2)8-10-17(12-18,11-9-16)15(19)13-4-6-14(20-3)7-5-13/h4-7,15,19H,8-11H2,1-3H3
InChIKeyQNYKMCKNBITEPU-UHFFFAOYSA-N
XLogP3.84
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[hydroxy-(4-methoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79129101
1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79130229
1-[(4-ethoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79130086
1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943647
1-[hydroxy-(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexane-1-carbonitrile
CID 79124042
1-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carbonitrile
CID 79136457
1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
CID 79136509
1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79136881
1-[(2,6-difluorophenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79136343
1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79137499
1-[(2,4-dimethoxyphenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136305
1-[(2,5-dimethylphenyl)-hydroxymethyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79136535

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile (CID 79131144) is 1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is COc1ccc(C(O)C2(C#N)CCC(C)(C)CC2)cc1.
What is the InChIKey of 1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is QNYKMCKNBITEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-16(2)8-10-17(12-18,11-9-16)15(19)13-4-6-14(20-3)7-5-13/h4-7,15,19H,8-11H2,1-3H3.
What are the key properties of 1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile?
1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 273.38 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79131144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).