N-[(4-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine dihydrochloride

• ChemBase ID: 55579
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: n1c([nH]cc1C)CNC1CC1.Cl.Cl
• Canonical SMILES: Cc1nc([nH]c1)CNC1CC1.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-6-4-10-8(11-6)5-9-7-2-3-7;;/h4,7,9H,2-3,5H2,1H3,(H,10,11);2*1H
• InChIKey: PKNVLRYKUURFPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine dihydrochloride
• IUPAC Traditional name: N-[(4-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine dihydrochloride
• Synonyms: N-[(4-Methyl-1H-imidazol-2-yl)methyl]-cyclopropanamine dihydrochloride

Database IDs

• MDL Number: MFCD18071350
• PubChem SID: 162060342
• PubChem CID: 56773629

CALCULATED PROPERTIES

• Acid pKa: 14.01548
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0960877
• LogD (pH = 7.4): -0.4222679
• Log P: 0.08322578
• Molar Refractivity: 43.3905 cm^3
• Polarizability: 17.067429 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false