1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile

C16H21NO2 — CID 79130229

IUPAC1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
SMILESCOc1ccc(C(O)C2(C#N)CCCC(C)C2)cc1
InChIInChI=1S/C16H21NO2/c1-12-4-3-9-16(10-12,11-17)15(18)13-5-7-14(19-2)8-6-13/h5-8,12,15,18H,3-4,9-10H2,1-2H3
InChIKeyUXBJOFFVJFRXEC-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.45
Rot. Bonds3

About 1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile

1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile (PubChem CID 79130229) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
PubChem CID79130229
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
SMILESCOc1ccc(C(O)C2(C#N)CCCC(C)C2)cc1
InChIInChI=1S/C16H21NO2/c1-12-4-3-9-16(10-12,11-17)15(18)13-5-7-14(19-2)8-6-13/h5-8,12,15,18H,3-4,9-10H2,1-2H3
InChIKeyUXBJOFFVJFRXEC-UHFFFAOYSA-N
XLogP3.45
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[hydroxy-(4-propoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79124023
1-[hydroxy-(4-methoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79129101
1-[hydroxy(naphthalen-2-yl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79125304
1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79131144
1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 79131019
1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 79136299
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136810
1-[(4-ethoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79130086
1-[(5-bromothiophen-2-yl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79136557
1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79132331
1-[hydroxy-[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-methylcyclohexane-1-carbonitrile
CID 79136813
1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943647

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile (CID 79130229) is 1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile is COc1ccc(C(O)C2(C#N)CCCC(C)C2)cc1.
What is the InChIKey of 1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
The InChIKey is UXBJOFFVJFRXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12-4-3-9-16(10-12,11-17)15(18)13-5-7-14(19-2)8-6-13/h5-8,12,15,18H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile?
1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile has a molecular weight of 259.35 g/mol, XLogP of 3.45, 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]-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79130229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).