2-ethyl-3-hydroxy-3-phenylbutanenitrile

C12H15NO — CID 79129309

IUPAC2-ethyl-3-hydroxy-3-phenylbutanenitrile
SMILESCCC(C#N)C(C)(O)c1ccccc1
InChIInChI=1S/C12H15NO/c1-3-10(9-13)12(2,14)11-7-5-4-6-8-11/h4-8,10,14H,3H2,1-2H3
InChIKeyMRCLYKOXSQQNMT-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.44
Rot. Bonds3

About 2-ethyl-3-hydroxy-3-phenylbutanenitrile

2-ethyl-3-hydroxy-3-phenylbutanenitrile (PubChem CID 79129309) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-ethyl-3-hydroxy-3-phenylbutanenitrile.

Molecular Properties

Compound Name2-ethyl-3-hydroxy-3-phenylbutanenitrile
PubChem CID79129309
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-ethyl-3-hydroxy-3-phenylbutanenitrile
SMILESCCC(C#N)C(C)(O)c1ccccc1
InChIInChI=1S/C12H15NO/c1-3-10(9-13)12(2,14)11-7-5-4-6-8-11/h4-8,10,14H,3H2,1-2H3
InChIKeyMRCLYKOXSQQNMT-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile
CID 79130917
3-methyl-2-phenylpentan-2-ol
CID 13024634
(3S)-3-hydroxy-3-phenylbutanenitrile
CID 792926
2,3-dimethylbutan-2-ylbenzene;ethane;2-methylbutane
CID 142581096
(4R,5R)-5-hydroxy-4-methyl-5-phenylhexan-3-one
CID 13299690
2-[1-(2-fluorophenyl)-1-hydroxyethyl]pentanenitrile
CID 79411630
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
3,5-dihydroxy-5,5-diphenylpentanenitrile
CID 102249687
triethyl(trityl)phosphanium
CID 18355930
2-hydroxy-5-methyl-2-phenylhexanenitrile
CID 162405988
ethane;2-phenylbutanenitrile
CID 91343198
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxy-3-phenylbutanenitrile?
The IUPAC name of 2-ethyl-3-hydroxy-3-phenylbutanenitrile (CID 79129309) is 2-ethyl-3-hydroxy-3-phenylbutanenitrile.
What is the SMILES notation for 2-ethyl-3-hydroxy-3-phenylbutanenitrile?
The canonical SMILES for 2-ethyl-3-hydroxy-3-phenylbutanenitrile is CCC(C#N)C(C)(O)c1ccccc1.
What is the InChIKey of 2-ethyl-3-hydroxy-3-phenylbutanenitrile?
The InChIKey is MRCLYKOXSQQNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-10(9-13)12(2,14)11-7-5-4-6-8-11/h4-8,10,14H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-hydroxy-3-phenylbutanenitrile?
2-ethyl-3-hydroxy-3-phenylbutanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxy-3-phenylbutanenitrile is sourced from PubChem (CID 79129309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).