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

C14H19NO — CID 79129208

IUPAC3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile
SMILESCCC(C#N)C(C)(O)c1cc(C)ccc1C
InChIInChI=1S/C14H19NO/c1-5-12(9-15)14(4,16)13-8-10(2)6-7-11(13)3/h6-8,12,16H,5H2,1-4H3
InChIKeyWZSSKHMCIKIMQN-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.06
Rot. Bonds3

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

3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile (PubChem CID 79129208) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile
PubChem CID79129208
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile
SMILESCCC(C#N)C(C)(O)c1cc(C)ccc1C
InChIInChI=1S/C14H19NO/c1-5-12(9-15)14(4,16)13-8-10(2)6-7-11(13)3/h6-8,12,16H,5H2,1-4H3
InChIKeyWZSSKHMCIKIMQN-UHFFFAOYSA-N
XLogP3.06
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-3-hydroxy-3-phenylbutanenitrile
CID 79129309
(2R)-2-(2,5-dimethylphenyl)butan-2-ol
CID 94334052
3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile
CID 79130917
(3S)-3-amino-3-(2,5-dimethylphenyl)butanenitrile
CID 131182474
3-(2,5-dimethylphenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
CID 62399045
2-tert-butyl-1,4-dimethylbenzene;pentane
CID 142249583
2-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]butanenitrile
CID 115253887
2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile
CID 79411630
3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481441
2-[1-(4-bromo-2-chlorophenyl)-1-hydroxyethyl]pentanenitrile
CID 82781123
1-(tert-butylamino)-2-(2,5-dimethylphenyl)propan-2-ol
CID 62773602
2-(2,4-dimethylphenyl)-2-(propylamino)acetonitrile
CID 43115225

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile?
The IUPAC name of 3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile (CID 79129208) is 3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile?
The canonical SMILES for 3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile is CCC(C#N)C(C)(O)c1cc(C)ccc1C.
What is the InChIKey of 3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile?
The InChIKey is WZSSKHMCIKIMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-5-12(9-15)14(4,16)13-8-10(2)6-7-11(13)3/h6-8,12,16H,5H2,1-4H3.
What are the key properties of 3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile?
3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile has a molecular weight of 217.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-2-ethyl-3-hydroxybutanenitrile is sourced from PubChem (CID 79129208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).