[3-(aminomethyl)phenyl]urea

• ChemBase ID: 258927
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C(=O)(Nc1cc(CN)ccc1)N
• Canonical SMILES: NCc1cccc(c1)NC(=O)N
• InChI: InChI=1S/C8H11N3O/c9-5-6-2-1-3-7(4-6)11-8(10)12/h1-4H,5,9H2,(H3,10,11,12)
• InChIKey: VWRLPFDNAPTGQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08445027
• PubChem SID: 164314837
• PubChem CID: 16228450

CALCULATED PROPERTIES

• Acid pKa: 13.676264
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.9282365
• LogD (pH = 7.4): -1.6961882
• Log P: 0.0031790857
• Molar Refractivity: 48.0711 cm^3
• Polarizability: 17.863842 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): -0.203

Product Information

• Purity: 95%