3-{[benzyl(methyl)amino]methyl}benzoic acid

• ChemBase ID: 267425
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: C(=O)(c1cc(CN(Cc2ccccc2)C)ccc1)O
• Canonical SMILES: CN(Cc1ccccc1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H17NO2/c1-17(11-13-6-3-2-4-7-13)12-14-8-5-9-15(10-14)16(18)19/h2-10H,11-12H2,1H3,(H,18,19)
• InChIKey: NTUVCAZLMPARBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[benzyl(methyl)amino]methyl}benzoic acid
• IUPAC Traditional name: 3-{[benzyl(methyl)amino]methyl}benzoic acid
• Synonyms: 3-{[benzyl(methyl)amino]methyl}benzoic acid

Database IDs

• MDL Number: MFCD09713802
• PubChem SID: 164323335
• PubChem CID: 20994097

CALCULATED PROPERTIES

• Acid pKa: 3.6126115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5655339
• LogD (pH = 7.4): 0.55395675
• Log P: 0.568248
• Molar Refractivity: 76.4695 cm^3
• Polarizability: 29.300413 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.487

Product Information

• Purity: 95%