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

• ChemBase ID: 55558
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: n1(c(ncc1)CNC)Cc1ccccc1.Cl.Cl
• Canonical SMILES: CNCc1nccn1Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c1-13-9-12-14-7-8-15(12)10-11-5-3-2-4-6-11;;/h2-8,13H,9-10H2,1H3;2*1H
• InChIKey: UFPGGYDAGSQWRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071264
• PubChem SID: 162060321
• PubChem CID: 47000717

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.86395115
• LogD (pH = 7.4): 0.7885722
• Log P: 1.4344403
• Molar Refractivity: 61.0971 cm^3
• Polarizability: 23.72368 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