1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile

C16H21NO — CID 79131917

IUPAC1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C(O)Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO/c1-13-7-9-16(12-17,10-8-13)15(18)11-14-5-3-2-4-6-14/h2-6,13,15,18H,7-11H2,1H3
InChIKeyIQQKHBYQXANXNF-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.31
Rot. Bonds3

About 1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile

1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 79131917) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile
PubChem CID79131917
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(C(O)Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO/c1-13-7-9-16(12-17,10-8-13)15(18)11-14-5-3-2-4-6-14/h2-6,13,15,18H,7-11H2,1H3
InChIKeyIQQKHBYQXANXNF-UHFFFAOYSA-N
XLogP3.31
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile
CID 79132037
1-(1-hydroxy-2-phenylethyl)-4-propylcyclohexane-1-carbonitrile
CID 79131701
1-(1-ethoxy-4-methylcyclohexyl)-2-phenylethanol
CID 116754684
3-(1-hydroxy-2-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
CID 113290041
1-(1-hydroxyethyl)-4-methylcyclohexane-1-carbonitrile
CID 79133151
1-[hydroxy-(2-methylphenyl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 79136969
1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile
CID 79127168
1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
CID 107653431
1-[hydroxy-(3-propoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79124055
1-[hydroxy-(4-methoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79129101
1-[(2,3-dimethoxyphenyl)-hydroxymethyl]-4-methylcyclohexane-1-carbonitrile
CID 79124724
1-(1-hydroxy-2-oxoethyl)-4-methylcyclohexane-1-carbonitrile
CID 79127641

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile (CID 79131917) is 1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)(C(O)Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile?
The InChIKey is IQQKHBYQXANXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-13-7-9-16(12-17,10-8-13)15(18)11-14-5-3-2-4-6-14/h2-6,13,15,18H,7-11H2,1H3.
What are the key properties of 1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile?
1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79131917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).