(2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile

C11H13NO — CID 95032279

IUPAC(2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C[C@@H](C#N)CO)cc1
InChIInChI=1S/C11H13NO/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-5,11,13H,6,8H2,1H3/t11-/m0/s1
InChIKeyJTZNFDCGPJNSNX-NSHDSACASA-N
MW175.23 g/mol
LogP1.67
Rot. Bonds3

About (2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile

(2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile (PubChem CID 95032279) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile
PubChem CID95032279
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile
SMILESCc1ccc(C[C@@H](C#N)CO)cc1
InChIInChI=1S/C11H13NO/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-5,11,13H,6,8H2,1H3/t11-/m0/s1
InChIKeyJTZNFDCGPJNSNX-NSHDSACASA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-dimethylphenyl)methyl]-3-hydroxypropanenitrile
CID 55163673
(2S)-2-(hydroxymethyl)-3-pyridin-4-ylpropanenitrile
CID 97035089
(2R)-2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile
CID 125180944
(2R)-2-methyl-3-(4-methylphenyl)propan-1-ol
CID 59708463
(2S)-2-amino-3-(4-methylphenyl)propan-1-ol
CID 28804561
2-(hydroxymethyl)-3-(2-methoxy-5-methylphenyl)propanenitrile
CID 63215318
3-hydroxy-4-(4-methylphenyl)butanenitrile
CID 82074874
(2R)-2-(hydroxymethyl)-3-(5-methylthiophen-2-yl)propanenitrile
CID 97034997
2-cyano-3-(4-methylphenyl)propanamide
CID 121217853
2-(methylamino)-3-(4-methylphenyl)propan-1-ol
CID 83529884
(2S)-2-(aminomethyl)-3-(4-methylphenyl)propan-1-ol
CID 42328832
3-(4-ethylphenyl)-2-(4-methylphenyl)propanenitrile
CID 82087236

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile?
The IUPAC name of (2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile (CID 95032279) is (2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile.
What is the SMILES notation for (2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile?
The canonical SMILES for (2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile is Cc1ccc(C[C@@H](C#N)CO)cc1.
What is the InChIKey of (2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile?
The InChIKey is JTZNFDCGPJNSNX-NSHDSACASA-N. The full InChI is InChI=1S/C11H13NO/c1-9-2-4-10(5-3-9)6-11(7-12)8-13/h2-5,11,13H,6,8H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile?
(2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile has a molecular weight of 175.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroxymethyl)-3-(4-methylphenyl)propanenitrile is sourced from PubChem (CID 95032279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).