4-[benzyl(ethyl)amino]benzoic acid

• ChemBase ID: 266688
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: C(=O)(c1ccc(N(Cc2ccccc2)CC)cc1)O
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C16H17NO2/c1-2-17(12-13-6-4-3-5-7-13)15-10-8-14(9-11-15)16(18)19/h3-11H,2,12H2,1H3,(H,18,19)
• InChIKey: XRNGEQAOTMIKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[benzyl(ethyl)amino]benzoic acid
• IUPAC Traditional name: 4-[benzyl(ethyl)amino]benzoic acid
• Synonyms: 4-[benzyl(ethyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD11923146
• PubChem SID: 164322598
• PubChem CID: 28983863

CALCULATED PROPERTIES

• Acid pKa: 4.7169304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9608622
• LogD (pH = 7.4): 1.1846347
• Log P: 3.8201537
• Molar Refractivity: 77.104 cm^3
• Polarizability: 28.909533 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 4.542

Product Information

• Purity: 95%