2-[hydroxy-(2-methylphenyl)methyl]butanenitrile

C12H15NO — CID 79136882

IUPAC2-[hydroxy-(2-methylphenyl)methyl]butanenitrile
SMILESCCC(C#N)C(O)c1ccccc1C
InChIInChI=1S/C12H15NO/c1-3-10(8-13)12(14)11-7-5-4-6-9(11)2/h4-7,10,12,14H,3H2,1-2H3
InChIKeyUHLLQFLMMMCVHO-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.58
Rot. Bonds3

About 2-[hydroxy-(2-methylphenyl)methyl]butanenitrile

2-[hydroxy-(2-methylphenyl)methyl]butanenitrile (PubChem CID 79136882) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-[hydroxy-(2-methylphenyl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[hydroxy-(2-methylphenyl)methyl]butanenitrile
PubChem CID79136882
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-[hydroxy-(2-methylphenyl)methyl]butanenitrile
SMILESCCC(C#N)C(O)c1ccccc1C
InChIInChI=1S/C12H15NO/c1-3-10(8-13)12(14)11-7-5-4-6-9(11)2/h4-7,10,12,14H,3H2,1-2H3
InChIKeyUHLLQFLMMMCVHO-UHFFFAOYSA-N
XLogP2.58
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[hydroxy-(4-methylphenyl)methyl]butanenitrile
CID 79136788
(1R)-1-(2-methylphenyl)propan-1-ol
CID 10964682
2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile
CID 79136546
(2S)-N-[(R)-cyano-(2-methylphenyl)methyl]-2-methylbutanamide
CID 95172187
2-[(2-bromo-5-chlorophenyl)-hydroxymethyl]butanenitrile
CID 79127090
4-methyl-2-(2-methylphenyl)-3-oxohexanenitrile
CID 43156722
2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile
CID 79412199
2-[(4-fluoro-2-methylphenyl)-hydroxymethyl]pentanenitrile
CID 79412547
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]butanenitrile
CID 115530025
1-(2-methylphenyl)-2-methylsulfonylbutan-1-ol
CID 102550150
(2S)-3-methyl-2-(2-methylphenyl)butanenitrile
CID 92978892
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(2-methylphenyl)methyl]butanenitrile?
The IUPAC name of 2-[hydroxy-(2-methylphenyl)methyl]butanenitrile (CID 79136882) is 2-[hydroxy-(2-methylphenyl)methyl]butanenitrile.
What is the SMILES notation for 2-[hydroxy-(2-methylphenyl)methyl]butanenitrile?
The canonical SMILES for 2-[hydroxy-(2-methylphenyl)methyl]butanenitrile is CCC(C#N)C(O)c1ccccc1C.
What is the InChIKey of 2-[hydroxy-(2-methylphenyl)methyl]butanenitrile?
The InChIKey is UHLLQFLMMMCVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-10(8-13)12(14)11-7-5-4-6-9(11)2/h4-7,10,12,14H,3H2,1-2H3.
What are the key properties of 2-[hydroxy-(2-methylphenyl)methyl]butanenitrile?
2-[hydroxy-(2-methylphenyl)methyl]butanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(2-methylphenyl)methyl]butanenitrile is sourced from PubChem (CID 79136882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).