2-cyano-3-(4-ethylphenyl)butanoic acid

C13H15NO2 — CID 82024209

IUPAC2-cyano-3-(4-ethylphenyl)butanoic acid
SMILESCCc1ccc(C(C)C(C#N)C(=O)O)cc1
InChIInChI=1S/C13H15NO2/c1-3-10-4-6-11(7-5-10)9(2)12(8-14)13(15)16/h4-7,9,12H,3H2,1-2H3,(H,15,16)
InChIKeyXWJASTAUARNMMD-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.58
Rot. Bonds4

About 2-cyano-3-(4-ethylphenyl)butanoic acid

2-cyano-3-(4-ethylphenyl)butanoic acid (PubChem CID 82024209) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-cyano-3-(4-ethylphenyl)butanoic acid.

Molecular Properties

Compound Name2-cyano-3-(4-ethylphenyl)butanoic acid
PubChem CID82024209
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-cyano-3-(4-ethylphenyl)butanoic acid
SMILESCCc1ccc(C(C)C(C#N)C(=O)O)cc1
InChIInChI=1S/C13H15NO2/c1-3-10-4-6-11(7-5-10)9(2)12(8-14)13(15)16/h4-7,9,12H,3H2,1-2H3,(H,15,16)
InChIKeyXWJASTAUARNMMD-UHFFFAOYSA-N
XLogP2.58
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[cyano-(4-ethylphenyl)methyl]-methylamino]propanoic acid
CID 84757783
2-cyano-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
CID 115188642
4-(4-ethylphenyl)-4-hydroxy-2-methylbutanenitrile
CID 82112585
2-[carboxymethyl-[1-(4-ethylphenyl)ethyl]amino]acetic acid
CID 65065586
2-(4-ethylphenyl)-2-(propan-2-ylamino)acetic acid
CID 43754325
2-bromo-2-(4-ethylphenyl)acetonitrile
CID 83086096
2-cyano-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 831599
3-(4-ethylphenyl)butan-2-amine
CID 66439374
3-(4-ethylphenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334247
(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoic acid
CID 89455084
2-methyl-3-(4-propylphenyl)butanoic acid
CID 79730190
2-[4-(cyanomethyl)phenyl]propanoic acid
CID 66893390

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-ethylphenyl)butanoic acid?
The IUPAC name of 2-cyano-3-(4-ethylphenyl)butanoic acid (CID 82024209) is 2-cyano-3-(4-ethylphenyl)butanoic acid.
What is the SMILES notation for 2-cyano-3-(4-ethylphenyl)butanoic acid?
The canonical SMILES for 2-cyano-3-(4-ethylphenyl)butanoic acid is CCc1ccc(C(C)C(C#N)C(=O)O)cc1.
What is the InChIKey of 2-cyano-3-(4-ethylphenyl)butanoic acid?
The InChIKey is XWJASTAUARNMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-3-10-4-6-11(7-5-10)9(2)12(8-14)13(15)16/h4-7,9,12H,3H2,1-2H3,(H,15,16).
What are the key properties of 2-cyano-3-(4-ethylphenyl)butanoic acid?
2-cyano-3-(4-ethylphenyl)butanoic acid has a molecular weight of 217.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-ethylphenyl)butanoic acid is sourced from PubChem (CID 82024209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).