1-[4-(aminomethyl)phenyl]-3-(propan-2-yl)urea

• ChemBase ID: 257628
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: C(=O)(Nc1ccc(cc1)CN)NC(C)C
• Canonical SMILES: NCc1ccc(cc1)NC(=O)NC(C)C
• InChI: InChI=1S/C11H17N3O/c1-8(2)13-11(15)14-10-5-3-9(7-12)4-6-10/h3-6,8H,7,12H2,1-2H3,(H2,13,14,15)
• InChIKey: ZNJVGMFALNZTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)phenyl]-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-[4-(aminomethyl)phenyl]-3-isopropylurea
• Synonyms: N-[4-(aminomethyl)phenyl]-N'-isopropylurea

Database IDs

• MDL Number: MFCD11167472
• PubChem SID: 164313538
• PubChem CID: 28737964

CALCULATED PROPERTIES

• Acid pKa: 13.550319
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.9848055
• LogD (pH = 7.4): -1.0234581
• Log P: 1.0002382
• Molar Refractivity: 62.1352 cm^3
• Polarizability: 23.387974 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 0.891

Product Information

• Purity: 95%