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

• ChemBase ID: 55577
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: c1(n(ccn1)C)CNC1CC1.Cl.Cl
• Canonical SMILES: Cn1ccnc1CNC1CC1.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-11-5-4-9-8(11)6-10-7-2-3-7;;/h4-5,7,10H,2-3,6H2,1H3;2*1H
• InChIKey: NLHZXTJBEUYWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11841304
• PubChem SID: 162060340
• PubChem CID: 45595340

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9037967
• LogD (pH = 7.4): -0.3054739
• Log P: 0.17553167
• Molar Refractivity: 43.6957 cm^3
• Polarizability: 17.062506 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false