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

C12H15NO — CID 82075433

IUPAC4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile
SMILESCc1ccc(C(O)CCC#N)c(C)c1
InChIInChI=1S/C12H15NO/c1-9-5-6-11(10(2)8-9)12(14)4-3-7-13/h5-6,8,12,14H,3-4H2,1-2H3
InChIKeyAYCWWSKAWHLQEY-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.64
Rot. Bonds3

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

4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile (PubChem CID 82075433) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile
PubChem CID82075433
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile
SMILESCc1ccc(C(O)CCC#N)c(C)c1
InChIInChI=1S/C12H15NO/c1-9-5-6-11(10(2)8-9)12(14)4-3-7-13/h5-6,8,12,14H,3-4H2,1-2H3
InChIKeyAYCWWSKAWHLQEY-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-3-amino-1-(2,4-dimethylphenyl)propan-1-ol
CID 93182212
1-(2,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
CID 65148088
4-(2,3-dimethylphenyl)-4-hydroxybutanenitrile
CID 130655462
4-(5-tert-butyl-2-methylphenyl)-4-hydroxybutanenitrile
CID 82082214
2-amino-1-(2,4-dimethylphenyl)ethanol;hydrochloride
CID 137346924
1-(2,4-dimethylphenyl)-4-methylsulfonylbutan-1-ol
CID 65147990
1-(2,4-dimethylphenyl)-3,3-dimethylbutan-1-ol
CID 61100605
(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile
CID 163146166
3-[butyl(methyl)amino]-1-(2,4-dimethylphenyl)propan-1-ol
CID 82074631
1-(2,4-dimethylphenyl)-2-(1-methylpyrazol-3-yl)ethanol
CID 82869812
1-(4-bromo-2-methylphenyl)pent-4-yn-1-ol
CID 115799337
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 82074620

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile?
The IUPAC name of 4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile (CID 82075433) is 4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile?
The canonical SMILES for 4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile is Cc1ccc(C(O)CCC#N)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile?
The InChIKey is AYCWWSKAWHLQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-5-6-11(10(2)8-9)12(14)4-3-7-13/h5-6,8,12,14H,3-4H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile?
4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-4-hydroxybutanenitrile is sourced from PubChem (CID 82075433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).