1-[3-(aminomethyl)phenyl]-3-(3-methylphenyl)urea

• ChemBase ID: 260500
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: C(=O)(Nc1cc(ccc1)C)Nc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C15H17N3O/c1-11-4-2-6-13(8-11)17-15(19)18-14-7-3-5-12(9-14)10-16/h2-9H,10,16H2,1H3,(H2,17,18,19)
• InChIKey: JMGHBGDVNXGGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(aminomethyl)phenyl]-3-(3-methylphenyl)urea
• IUPAC Traditional name: 1-[3-(aminomethyl)phenyl]-3-(3-methylphenyl)urea
• Synonyms: 1-[3-(aminomethyl)phenyl]-3-(3-methylphenyl)urea

Database IDs

• MDL Number: MFCD09048740
• PubChem SID: 164316410
• PubChem CID: 16776295

CALCULATED PROPERTIES

• Acid pKa: 11.509311
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.1729766
• LogD (pH = 7.4): 1.0611022
• Log P: 2.757845
• Molar Refractivity: 79.5674 cm^3
• Polarizability: 29.220121 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.461

Product Information

• Purity: 95%