1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile

C17H23NO — CID 79132037

IUPAC1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C(O)CCc2ccccc2)CC1
InChIInChI=1S/C17H23NO/c1-14-9-11-17(13-18,12-10-14)16(19)8-7-15-5-3-2-4-6-15/h2-6,14,16,19H,7-12H2,1H3
InChIKeyMNLDBUZMXACMSL-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.70
Rot. Bonds4

About 1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile

1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 79132037) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile
PubChem CID79132037
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C(O)CCc2ccccc2)CC1
InChIInChI=1S/C17H23NO/c1-14-9-11-17(13-18,12-10-14)16(19)8-7-15-5-3-2-4-6-15/h2-6,14,16,19H,7-12H2,1H3
InChIKeyMNLDBUZMXACMSL-UHFFFAOYSA-N
XLogP3.70
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile
CID 79131917
2-(1-hydroxy-3-phenylpropyl)-1,3-dihydroindene-2-carbonitrile
CID 79125856
3-(1-hydroxy-3-phenylpropyl)oxolane-3-carbonitrile
CID 79132135
1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile
CID 79131701
1-(1-hydroxyethyl)-4-methylcyclohexane-1-carbonitrile
CID 79133151
1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile
CID 79127168
1-(1-hydroxypentyl)-3-methylcyclopentane-1-carbonitrile
CID 79131922
1-(1-hydroxy-3-phenylpropyl)cyclopentan-1-ol
CID 103448481
(1S)-1-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopropyl]-3-phenylpropan-1-ol
CID 132521156
1-[hydroxy-(2-methylphenyl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 79136969
3-phenyl-1-(1-phenylcyclobutyl)propan-1-ol
CID 63078442
1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
CID 107653431

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile (CID 79132037) is 1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)(C(O)CCc2ccccc2)CC1.
What is the InChIKey of 1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile?
The InChIKey is MNLDBUZMXACMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-14-9-11-17(13-18,12-10-14)16(19)8-7-15-5-3-2-4-6-15/h2-6,14,16,19H,7-12H2,1H3.
What are the key properties of 1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile?
1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile has a molecular weight of 257.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79132037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).