3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile

C12H15NO — CID 79132676

IUPAC3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile
SMILESCCc1ccccc1C(O)C(C)C#N
InChIInChI=1S/C12H15NO/c1-3-10-6-4-5-7-11(10)12(14)9(2)8-13/h4-7,9,12,14H,3H2,1-2H3
InChIKeyLRCUIORECROXBV-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.44
Rot. Bonds3

About 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile

3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile (PubChem CID 79132676) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile
PubChem CID79132676
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile
SMILESCCc1ccccc1C(O)C(C)C#N
InChIInChI=1S/C12H15NO/c1-3-10-6-4-5-7-11(10)12(14)9(2)8-13/h4-7,9,12,14H,3H2,1-2H3
InChIKeyLRCUIORECROXBV-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

2-cyano-2-(2-ethylphenyl)acetic acid
CID 66922918
ethanol;1-(2-ethylphenyl)ethanol
CID 174807968
4-(2-ethylphenyl)-4-hydroxy-3-methylbutanoic acid
CID 62390532
1-(2-ethylphenyl)-3-methylbutan-1-ol
CID 63901974
ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
tert-butyl 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanoate
CID 66336885
1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603181
S-[3-(2-ethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821488
3-hydroxy-2-methyl-3-(4-phenylphenyl)propanenitrile
CID 79136873
1-(2-ethylphenyl)-2-methylpropan-1-amine
CID 55283279
1-ethyl-2-[(2S)-pentan-2-yl]benzene
CID 144927407
(2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile
CID 130707253

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile?
The IUPAC name of 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile (CID 79132676) is 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile.
What is the SMILES notation for 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile?
The canonical SMILES for 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile is CCc1ccccc1C(O)C(C)C#N.
What is the InChIKey of 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile?
The InChIKey is LRCUIORECROXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-10-6-4-5-7-11(10)12(14)9(2)8-13/h4-7,9,12,14H,3H2,1-2H3.
What are the key properties of 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile?
3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile 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 3-(2-ethylphenyl)-3-hydroxy-2-methylpropanenitrile is sourced from PubChem (CID 79132676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).