1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile

C18H25NO — CID 79127168

IUPAC1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCCC(O)(Cc1ccccc1)C1(C#N)CCC(C)CC1
InChIInChI=1S/C18H25NO/c1-3-18(20,13-16-7-5-4-6-8-16)17(14-19)11-9-15(2)10-12-17/h4-8,15,20H,3,9-13H2,1-2H3
InChIKeyPSLOWEBWJQMCEV-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.09
Rot. Bonds4

About 1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile

1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile (PubChem CID 79127168) 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)-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile
PubChem CID79127168
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile
SMILESCCC(O)(Cc1ccccc1)C1(C#N)CCC(C)CC1
InChIInChI=1S/C18H25NO/c1-3-18(20,13-16-7-5-4-6-8-16)17(14-19)11-9-15(2)10-12-17/h4-8,15,20H,3,9-13H2,1-2H3
InChIKeyPSLOWEBWJQMCEV-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)-3-methylcyclohexane-1-carbonitrile
CID 79128414
3-(2-hydroxy-1-phenylbutan-2-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338353
1-(2-hydroxybutan-2-yl)-4-methylcyclohexane-1-carbonitrile
CID 79129884
1-(1-hydroxy-3-phenylpropyl)-4-methylcyclohexane-1-carbonitrile
CID 79132037
1-(1-hydroxy-2-phenylethyl)-4-methylcyclohexane-1-carbonitrile
CID 79131917
2-[1-(aminomethyl)cyclobutyl]-1-phenylbutan-2-ol
CID 79123735
2-[1-(aminomethyl)cyclooctyl]-1-phenylbutan-2-ol
CID 80610750
(2R)-2-benzyl-2-hydroxybutanenitrile
CID 124564557
1-benzyl-3-(1-cyano-4-methylcyclohexyl)urea
CID 107653431
1-[1-(4-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexane-1-carbonitrile
CID 79130608
4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile
CID 103466436
2-(1-cyclopropyl-1-hydroxypropyl)-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 79132640

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile (CID 79127168) is 1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile is CCC(O)(Cc1ccccc1)C1(C#N)CCC(C)CC1.
What is the InChIKey of 1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile?
The InChIKey is PSLOWEBWJQMCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-3-18(20,13-16-7-5-4-6-8-16)17(14-19)11-9-15(2)10-12-17/h4-8,15,20H,3,9-13H2,1-2H3.
What are the key properties of 1-(2-hydroxy-1-phenylbutan-2-yl)-4-methylcyclohexane-1-carbonitrile?
1-(2-hydroxy-1-phenylbutan-2-yl)-4-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)-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79127168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).