2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile

C11H13NO — CID 15461889

IUPAC2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile
SMILESCc1cccc(C)c1C(C#N)CO
InChIInChI=1S/C11H13NO/c1-8-4-3-5-9(2)11(8)10(6-12)7-13/h3-5,10,13H,7H2,1-2H3
InChIKeyACWYOTZADGZPRO-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.90
Rot. Bonds2

About 2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile

2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile (PubChem CID 15461889) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile
PubChem CID15461889
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile
SMILESCc1cccc(C)c1C(C#N)CO
InChIInChI=1S/C11H13NO/c1-8-4-3-5-9(2)11(8)10(6-12)7-13/h3-5,10,13H,7H2,1-2H3
InChIKeyACWYOTZADGZPRO-UHFFFAOYSA-N
XLogP1.90
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile 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-Phenyl-1-propanol
CID 14295
2-Methylphenethyl alcohol
CID 88267
PF-998425
CID 25093231
2-Phenylbutane-1-ol
CID 95542
3-Methylbenzeneethanol
CID 74648
4-(2-Hydroxycyclohexyl)-2-(trifluoromethyl)benzonitrile
CID 25093229
4-(2-Hydroxyethyl)benzonitrile
CID 2800815
2-Hydroxyethylmesitylene
CID 81389
(2,3-Dimethylphenyl)methanol
CID 96208
(2,6-Dimethylphenyl)methanol
CID 186748
3-Phenyllactonitrile
CID 291037
(1,2,3,4-Tetrahydronaphthalen-1-yl)methanol
CID 11062704

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile?
The IUPAC name of 2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile (CID 15461889) is 2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile.
What is the SMILES notation for 2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile?
The canonical SMILES for 2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile is Cc1cccc(C)c1C(C#N)CO.
What is the InChIKey of 2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile?
The InChIKey is ACWYOTZADGZPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-8-4-3-5-9(2)11(8)10(6-12)7-13/h3-5,10,13H,7H2,1-2H3.
What are the key properties of 2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile?
2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile has a molecular weight of 175.23 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile is sourced from PubChem (CID 15461889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).