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

• ChemBase ID: 268430
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: C(=O)(NC1CC1)Nc1cc(CN)ccc1.Cl
• Canonical SMILES: NCc1cccc(c1)NC(=O)NC1CC1.Cl
• InChI: InChI=1S/C11H15N3O.ClH/c12-7-8-2-1-3-10(6-8)14-11(15)13-9-4-5-9;/h1-3,6,9H,4-5,7,12H2,(H2,13,14,15);1H
• InChIKey: SCMGYQWTKDXKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622114
• PubChem SID: 164324340
• PubChem CID: 47003315

CALCULATED PROPERTIES

• Acid pKa: 13.477994
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.2389083
• LogD (pH = 7.4): -1.0065552
• Log P: 0.6924197
• Molar Refractivity: 60.179 cm^3
• Polarizability: 22.65882 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.637

Product Information

• Purity: 95%