3-[3-(aminomethyl)phenyl]-1-phenylurea hydrochloride

• ChemBase ID: 267927
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: C(=O)(Nc1cc(CN)ccc1)Nc1ccccc1.Cl
• Canonical SMILES: NCc1cccc(c1)NC(=O)Nc1ccccc1.Cl
• InChI: InChI=1S/C14H15N3O.ClH/c15-10-11-5-4-8-13(9-11)17-14(18)16-12-6-2-1-3-7-12;/h1-9H,10,15H2,(H2,16,17,18);1H
• InChIKey: OFWJKTCVDJQABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(aminomethyl)phenyl]-1-phenylurea hydrochloride
• IUPAC Traditional name: 3-[3-(aminomethyl)phenyl]-1-phenylurea hydrochloride
• Synonyms: 3-[3-(aminomethyl)phenyl]-1-phenylurea hydrochloride

Database IDs

• MDL Number: MFCD16547677
• PubChem SID: 164323837
• PubChem CID: 47003161

CALCULATED PROPERTIES

• Acid pKa: 11.507666
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.6863979
• LogD (pH = 7.4): 0.547681
• Log P: 2.2444236
• Molar Refractivity: 74.5262 cm^3
• Polarizability: 27.454203 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 1.962

Product Information

• Purity: 95%