2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile

C13H16ClNO — CID 106819177

IUPAC2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H16ClNO/c1-4-13(3,8-15)12(16)10-6-5-9(2)11(14)7-10/h5-7,12,16H,4H2,1-3H3
InChIKeyFPQBKRAKUZXLBK-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.62
Rot. Bonds3

About 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile

2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile (PubChem CID 106819177) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
PubChem CID106819177
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1ccc(C)c(Cl)c1
InChIInChI=1S/C13H16ClNO/c1-4-13(3,8-15)12(16)10-6-5-9(2)11(14)7-10/h5-7,12,16H,4H2,1-3H3
InChIKeyFPQBKRAKUZXLBK-UHFFFAOYSA-N
XLogP3.62
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 79133121
2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 79136342
2-[(3-chloro-5-fluorophenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 114455019
2-[hydroxy(quinolin-6-yl)methyl]-2-methylbutanenitrile
CID 79133168
2-[hydroxy-(3-phenoxyphenyl)methyl]-2-methylbutanenitrile
CID 79124896
2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile
CID 106818229
2,2-dichloro-3-(3-chloro-4-methylphenyl)propanenitrile
CID 116817568
2-[(2-ethylpyrazol-3-yl)-hydroxymethyl]-2-methylbutanenitrile
CID 114558131
1-(4-chlorophenyl)-2-ethyl-2-methylbut-3-yn-1-ol
CID 100937923
(1R,2S)-1-amino-1-(3-chloro-4-methylphenyl)pentan-2-ol;hydrochloride
CID 171262306
1-(3-chloro-4-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 107560280
(3S)-3-amino-3-(3-chloro-4-methylphenyl)-2,2-dimethylpropan-1-ol
CID 131397934

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile (CID 106819177) is 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile is CCC(C)(C#N)C(O)c1ccc(C)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile?
The InChIKey is FPQBKRAKUZXLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-4-13(3,8-15)12(16)10-6-5-9(2)11(14)7-10/h5-7,12,16H,4H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile?
2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile has a molecular weight of 237.73 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile is sourced from PubChem (CID 106819177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).