2-[benzyl(phenyl)amino]acetic acid

• ChemBase ID: 243719
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: N(CC(=O)O)(Cc1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)CN(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C15H15NO2/c17-15(18)12-16(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,17,18)
• InChIKey: KUPDILJKKXVBLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(phenyl)amino]acetic acid
• IUPAC Traditional name: [benzyl(phenyl)amino]acetic acid
• Synonyms: 2-[benzyl(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD06849867
• PubChem SID: 164299629
• PubChem CID: 14966963

CALCULATED PROPERTIES

• Acid pKa: 4.524348
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2656093
• LogD (pH = 7.4): 0.49452963
• Log P: 3.283746
• Molar Refractivity: 71.1838 cm^3
• Polarizability: 27.096432 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.494

Product Information

• Purity: 95%