4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile

C12H15NO — CID 82075422

IUPAC4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile
SMILESCc1ccc(C)c(CC(O)CC#N)c1
InChIInChI=1S/C12H15NO/c1-9-3-4-10(2)11(7-9)8-12(14)5-6-13/h3-4,7,12,14H,5,8H2,1-2H3
InChIKeyYRXMGGVHTNGDEO-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.12
Rot. Bonds3

About 4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile

4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile (PubChem CID 82075422) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile
PubChem CID82075422
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile
SMILESCc1ccc(C)c(CC(O)CC#N)c1
InChIInChI=1S/C12H15NO/c1-9-3-4-10(2)11(7-9)8-12(14)5-6-13/h3-4,7,12,14H,5,8H2,1-2H3
InChIKeyYRXMGGVHTNGDEO-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(2,5-dimethylphenyl)butan-2-ol
CID 94208295
3-hydroxy-4-(4-methylphenyl)butanenitrile
CID 82074874
1-(2,5-dimethylphenyl)-3-methylsulfonylpropan-2-ol
CID 62472724
1-(2,5-dimethylphenyl)-6-methylheptan-2-ol
CID 115830018
1-(2,5-dimethylphenyl)-5,5,5-trifluoropentan-2-ol
CID 79953572
1-(2,5-dimethylphenyl)-3-methoxybutan-2-ol
CID 79616300
1-(2,5-dimethylphenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 65135661
2-(2,5-dimethylphenyl)-1-(4-methylphenyl)ethanol
CID 61481687
1-(2,5-dimethylphenyl)-5-methoxypentan-2-ol
CID 65091903
1-(2,5-dimethylphenyl)-3-ethylpentan-2-ol
CID 63016045
1-(2,5-dimethylphenyl)-3-(3-methylphenyl)sulfanylpropan-2-ol
CID 66088143
1-(2,5-dimethylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-ol
CID 103474191

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile?
The IUPAC name of 4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile (CID 82075422) is 4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile.
What is the SMILES notation for 4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile?
The canonical SMILES for 4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile is Cc1ccc(C)c(CC(O)CC#N)c1.
What is the InChIKey of 4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile?
The InChIKey is YRXMGGVHTNGDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-3-4-10(2)11(7-9)8-12(14)5-6-13/h3-4,7,12,14H,5,8H2,1-2H3.
What are the key properties of 4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile?
4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile is sourced from PubChem (CID 82075422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).