1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile

C18H25NO — CID 79128414

IUPAC1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile
SMILESCCC(O)(Cc1ccccc1)C1(C#N)CCCC(C)C1
InChIInChI=1S/C18H25NO/c1-3-18(20,13-16-9-5-4-6-10-16)17(14-19)11-7-8-15(2)12-17/h4-6,9-10,15,20H,3,7-8,11-13H2,1-2H3
InChIKeyNNHJUPZKXDQMIR-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.09
Rot. Bonds4

About 1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile

1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile (PubChem CID 79128414) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile
PubChem CID79128414
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile
SMILESCCC(O)(Cc1ccccc1)C1(C#N)CCCC(C)C1
InChIInChI=1S/C18H25NO/c1-3-18(20,13-16-9-5-4-6-10-16)17(14-19)11-7-8-15(2)12-17/h4-6,9-10,15,20H,3,7-8,11-13H2,1-2H3
InChIKeyNNHJUPZKXDQMIR-UHFFFAOYSA-N
XLogP4.09
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile
CID 79127168
3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338353
2-[1-(aminomethyl)cyclobutyl]-1-phenylbutan-2-ol
CID 79123735
2-[1-(aminomethyl)cyclooctyl]-1-phenylbutan-2-ol
CID 80610750
3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile
CID 79132170
1-[1-(2,4-dichloro-5-fluorophenyl)-1-hydroxyethyl]-3-methylcyclohexane-1-carbonitrile
CID 79123550
(2R)-2-benzyl-2-hydroxybutanenitrile
CID 124564557
1-(1-hydroxy-1-phenylbutyl)cyclohexane-1-carbonitrile
CID 79129358
1-amino-N-benzyl-N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide
CID 64554419
1-[(2-ethylphenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
CID 79132331
[1-[(2,2-difluoro-2-phenylethyl)amino]-3-methylcyclohexyl]methanol
CID 116789037
ethylbenzene;methylcyclobutane
CID 176989756

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile (CID 79128414) is 1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile is CCC(O)(Cc1ccccc1)C1(C#N)CCCC(C)C1.
What is the InChIKey of 1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile?
The InChIKey is NNHJUPZKXDQMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-3-18(20,13-16-9-5-4-6-10-16)17(14-19)11-7-8-15(2)12-17/h4-6,9-10,15,20H,3,7-8,11-13H2,1-2H3.
What are the key properties of 1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile?
1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile has a molecular weight of 271.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1-phenylbutan-2-yl)-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79128414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).