4-[ethyl(phenyl)amino]benzoic acid

• ChemBase ID: 282619
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: C(=O)(c1ccc(N(c2ccccc2)CC)cc1)O
• Canonical SMILES: CCN(c1ccccc1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H15NO2/c1-2-16(13-6-4-3-5-7-13)14-10-8-12(9-11-14)15(17)18/h3-11H,2H2,1H3,(H,17,18)
• InChIKey: WHOYKJXJCOWAKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11522113
• PubChem SID: 180668150
• PubChem CID: 29553590

CALCULATED PROPERTIES

• Acid pKa: 4.6317124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7286732
• LogD (pH = 7.4): 0.95156866
• Log P: 3.6512384
• Molar Refractivity: 71.4457 cm^3
• Polarizability: 27.065203 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 4.543

Product Information

• Purity: 95%