3-[ethyl(phenyl)amino]propanoic acid

• ChemBase ID: 123260
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(C(=O)O)CN(c1ccccc1)CC
• Canonical SMILES: CCN(c1ccccc1)CCC(=O)O
• InChI: InChI=1S/C11H15NO2/c1-2-12(9-8-11(13)14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)
• InChIKey: JACCLQAUXMZURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(phenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[ethyl(phenyl)amino]propanoic acid
• Synonyms: 3-(ethyl(phenyl)amino)propanoic acid

Database IDs

• PubChem SID: 162217613
• PubChem CID: 910534

CALCULATED PROPERTIES

• Acid pKa: 3.8762062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0379142
• LogD (pH = 7.4): -0.2967871
• Log P: 1.1136439
• Molar Refractivity: 56.0192 cm^3
• Polarizability: 21.185162 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true