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

• ChemBase ID: 18805
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: n1cn(cc1)CCNC.Cl.Cl
• Canonical SMILES: CNCCn1cncc1.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-7-2-4-9-5-3-8-6-9;;/h3,5-7H,2,4H2,1H3;2*1H
• InChIKey: GMLQHZAUAYFBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-imidazol-1-yl)ethyl](methyl)amine dihydrochloride
• IUPAC Traditional name: [2-(imidazol-1-yl)ethyl](methyl)amine dihydrochloride
• Synonyms: (2-Imidazol-1-yl-ethyl)-methyl-amine dihydrochloride

Database IDs

• MDL Number: MFCD08687939
• PubChem SID: 160982112
• PubChem CID: 45075186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9619153
• LogD (pH = 7.4): -2.7591448
• Log P: -0.28595155
• Molar Refractivity: 36.6339 cm^3
• Polarizability: 14.109888 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