benzyl[(1-methyl-1H-imidazol-2-yl)methyl]amine dihydrochloride

• ChemBase ID: 55648
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: c1(n(ccn1)C)CNCc1ccccc1.Cl.Cl
• Canonical SMILES: Cn1ccnc1CNCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c1-15-8-7-14-12(15)10-13-9-11-5-3-2-4-6-11;;/h2-8,13H,9-10H2,1H3;2*1H
• InChIKey: RICPLBRGUXLZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(1-methyl-1H-imidazol-2-yl)methyl]amine dihydrochloride
• IUPAC Traditional name: benzyl[(1-methylimidazol-2-yl)methyl]amine dihydrochloride
• Synonyms: N-Benzyl-1-(1-methyl-1H-imidazol-2-yl)methanamine dihydrochloride

Database IDs

• MDL Number: MFCD18071325
• PubChem SID: 162060411
• PubChem CID: 56773676

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.39146078
• LogD (pH = 7.4): 1.1149558
• Log P: 1.4344403
• Molar Refractivity: 61.0971 cm^3
• Polarizability: 23.721561 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false