[(4-aminophenyl)methyl]urea

• ChemBase ID: 265241
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C(=O)(NCc1ccc(N)cc1)N
• Canonical SMILES: NC(=O)NCc1ccc(cc1)N
• InChI: InChI=1S/C8H11N3O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5,9H2,(H3,10,11,12)
• InChIKey: RGYZJIDZPOLIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-aminophenyl)methyl]urea
• IUPAC Traditional name: (4-aminophenyl)methylurea
• Synonyms: [(4-aminophenyl)methyl]urea; (4-Amino-benzyl)-urea

Database IDs

• CAS Number: 182315-28-2
• MDL Number: MFCD03839817
• PubChem SID: 164321151
• PubChem CID: 40423978

CALCULATED PROPERTIES

• Acid pKa: 15.436482
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.27278286
• LogD (pH = 7.4): -0.24497704
• Log P: -0.24461064
• Molar Refractivity: 47.3523 cm^3
• Polarizability: 17.496906 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.493

Product Information

• Purity: 95%; 98%