4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile

C13H17NO — CID 82112585

IUPAC4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile
SMILESCCc1ccc(C(O)CC(C)C#N)cc1
InChIInChI=1S/C13H17NO/c1-3-11-4-6-12(7-5-11)13(15)8-10(2)9-14/h4-7,10,13,15H,3,8H2,1-2H3
InChIKeyRGGQVKWKEYZJDK-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.83
Rot. Bonds4

About 4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile

4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile (PubChem CID 82112585) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile.

Molecular Properties

Compound Name4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile
PubChem CID82112585
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile
SMILESCCc1ccc(C(O)CC(C)C#N)cc1
InChIInChI=1S/C13H17NO/c1-3-11-4-6-12(7-5-11)13(15)8-10(2)9-14/h4-7,10,13,15H,3,8H2,1-2H3
InChIKeyRGGQVKWKEYZJDK-UHFFFAOYSA-N
XLogP2.83
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-2-(4-ethylphenyl)acetonitrile
CID 83086096
(1S)-2-amino-1-(4-ethylphenyl)ethanol
CID 42182576
(1R)-1-(4-ethylphenyl)butan-1-ol
CID 39237012
1-(4-ethylphenyl)-2-propan-2-ylsulfanylethanol
CID 65132157
2-amino-1-(4-ethylphenyl)propan-1-ol
CID 43209069
1-(4-ethylphenyl)-3,3-dimethylbutan-1-ol
CID 61088685
(1R,2S)-1,2-bis(4-ethylphenyl)ethane-1,2-diol
CID 131850770
3-amino-1-(4-ethylphenyl)propan-1-ol
CID 55269424
2-cyano-3-(4-ethylphenyl)butanoic acid
CID 82024209
3-methyl-1-(4-propylphenyl)pentan-1-ol
CID 114875906
1-[4-(4-ethylphenyl)phenyl]ethanol
CID 139710223
2-[(4-ethylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 79136342

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile?
The IUPAC name of 4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile (CID 82112585) is 4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile.
What is the SMILES notation for 4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile?
The canonical SMILES for 4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile is CCc1ccc(C(O)CC(C)C#N)cc1.
What is the InChIKey of 4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile?
The InChIKey is RGGQVKWKEYZJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-11-4-6-12(7-5-11)13(15)8-10(2)9-14/h4-7,10,13,15H,3,8H2,1-2H3.
What are the key properties of 4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile?
4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile has a molecular weight of 203.28 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile is sourced from PubChem (CID 82112585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).