1-[(3-aminophenyl)methyl]-3-(2-chlorophenyl)urea

• ChemBase ID: 285504
• Molecular Formular: C14H14ClN3O
• Molecular Mass: 275.73346
• Monoisotopic Mass: 275.08253976
• SMILES: C(=O)(Nc1c(Cl)cccc1)NCc1cc(N)ccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)NCc1cccc(c1)N
• InChI: InChI=1S/C14H14ClN3O/c15-12-6-1-2-7-13(12)18-14(19)17-9-10-4-3-5-11(16)8-10/h1-8H,9,16H2,(H2,17,18,19)
• InChIKey: SCLMRQOWAZSFLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-aminophenyl)methyl]-3-(2-chlorophenyl)urea
• IUPAC Traditional name: 1-[(3-aminophenyl)methyl]-3-(2-chlorophenyl)urea
• Synonyms: 1-[(3-aminophenyl)methyl]-3-(2-chlorophenyl)urea

Database IDs

• MDL Number: MFCD17351614
• PubChem SID: 180671035
• PubChem CID: 55084011

CALCULATED PROPERTIES

• Acid pKa: 12.171239
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.5889554
• LogD (pH = 7.4): 2.600522
• Log P: 2.6006784
• Molar Refractivity: 78.6122 cm^3
• Polarizability: 28.95485 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.097

Product Information

• Purity: 95%