1-[3-(aminomethyl)phenyl]-3,3-dimethylurea hydrochloride

• ChemBase ID: 279060
• Molecular Formular: C10H16ClN3O
• Molecular Mass: 229.70654
• Monoisotopic Mass: 229.09818983
• SMILES: C(=O)(Nc1cc(CN)ccc1)N(C)C.Cl
• Canonical SMILES: NCc1cccc(c1)NC(=O)N(C)C.Cl
• InChI: InChI=1S/C10H15N3O.ClH/c1-13(2)10(14)12-9-5-3-4-8(6-9)7-11;/h3-6H,7,11H2,1-2H3,(H,12,14);1H
• InChIKey: BWQAUKMFXJMRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20233588
• PubChem SID: 164334970
• PubChem CID: 54595118

CALCULATED PROPERTIES

• Acid pKa: 13.387457
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4807413
• LogD (pH = 7.4): -1.2481959
• Log P: 0.4505312
• Molar Refractivity: 57.8645 cm^3
• Polarizability: 21.545727 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.071

Product Information

• Purity: 95%