3-hydroxy-4-(4-methylphenyl)butanenitrile

C11H13NO — CID 82074874

IUPAC3-hydroxy-4-(4-methylphenyl)butanenitrile
SMILESCc1ccc(CC(O)CC#N)cc1
InChIInChI=1S/C11H13NO/c1-9-2-4-10(5-3-9)8-11(13)6-7-12/h2-5,11,13H,6,8H2,1H3
InChIKeyAWBNUDCBUQZHOV-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.81
Rot. Bonds3

About 3-hydroxy-4-(4-methylphenyl)butanenitrile

3-hydroxy-4-(4-methylphenyl)butanenitrile (PubChem CID 82074874) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-hydroxy-4-(4-methylphenyl)butanenitrile.

Molecular Properties

Compound Name3-hydroxy-4-(4-methylphenyl)butanenitrile
PubChem CID82074874
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-hydroxy-4-(4-methylphenyl)butanenitrile
SMILESCc1ccc(CC(O)CC#N)cc1
InChIInChI=1S/C11H13NO/c1-9-2-4-10(5-3-9)8-11(13)6-7-12/h2-5,11,13H,6,8H2,1H3
InChIKeyAWBNUDCBUQZHOV-UHFFFAOYSA-N
XLogP1.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-5-(4-methylphenyl)pentanenitrile
CID 82075409
4-(4-tert-butylphenyl)-3-hydroxybutanenitrile
CID 82079041
(3R)-4-[4-(4-chlorophenyl)phenyl]-3-hydroxybutanenitrile
CID 125477803
(2R)-1-(4-methylphenyl)butan-2-ol
CID 39235998
(2S)-1-(4-methylphenyl)butan-2-ol
CID 39236000
4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile
CID 82075422
(3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile
CID 125465886
(3R)-3-hydroxy-4-(4-phenoxyphenyl)butanenitrile
CID 125466058
1-(4-chlorophenyl)-3-(4-methylphenyl)propan-2-ol
CID 60798023
1-(4-fluorophenyl)-3-(4-methylphenyl)propan-2-ol
CID 60797629
1,4-bis(4-methylphenyl)butan-2-ol
CID 63016226
(2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile
CID 95032279

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-methylphenyl)butanenitrile?
The IUPAC name of 3-hydroxy-4-(4-methylphenyl)butanenitrile (CID 82074874) is 3-hydroxy-4-(4-methylphenyl)butanenitrile.
What is the SMILES notation for 3-hydroxy-4-(4-methylphenyl)butanenitrile?
The canonical SMILES for 3-hydroxy-4-(4-methylphenyl)butanenitrile is Cc1ccc(CC(O)CC#N)cc1.
What is the InChIKey of 3-hydroxy-4-(4-methylphenyl)butanenitrile?
The InChIKey is AWBNUDCBUQZHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-9-2-4-10(5-3-9)8-11(13)6-7-12/h2-5,11,13H,6,8H2,1H3.
What are the key properties of 3-hydroxy-4-(4-methylphenyl)butanenitrile?
3-hydroxy-4-(4-methylphenyl)butanenitrile has a molecular weight of 175.23 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-methylphenyl)butanenitrile is sourced from PubChem (CID 82074874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).