3-[(4-phenylphenyl)amino]propanoic acid

• ChemBase ID: 312105
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: C(=O)(CCNc1ccc(c2ccccc2)cc1)O
• Canonical SMILES: OC(=O)CCNc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H15NO2/c17-15(18)10-11-16-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,17,18)
• InChIKey: URQKONWODPRUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-phenylphenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(4-phenylphenyl)amino]propanoic acid
• Synonyms: N-4-biphenylyl-beta-alanine

Database IDs

• CAS Number: 144653-45-2
• MDL Number: MFCD06136688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7466226
• LogD (pH = 7.4): 0.18472712
• Log P: 1.9234359
• Molar Refractivity: 72.172 cm^3
• Polarizability: 28.474842 Å^3
• Polar Surface Area: 49.33 Å^2