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

• ChemBase ID: 55656
• Molecular Formular: C9H19Cl2N3
• Molecular Mass: 240.17326
• Monoisotopic Mass: 239.09560298
• SMILES: c1(n(ccn1)CCCC)CNC.Cl.Cl
• Canonical SMILES: CCCCn1ccnc1CNC.Cl.Cl
• InChI: InChI=1S/C9H17N3.2ClH/c1-3-4-6-12-7-5-11-9(12)8-10-2;;/h5,7,10H,3-4,6,8H2,1-2H3;2*1H
• InChIKey: RQBRMAXXMQIJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-butyl-1H-imidazol-2-yl)methyl](methyl)amine dihydrochloride
• IUPAC Traditional name: [(1-butylimidazol-2-yl)methyl](methyl)amine dihydrochloride
• Synonyms: [(1-Butyl-1H-imidazol-2-yl)methyl]methylamine dihydrochloride

Database IDs

• MDL Number: MFCD18071369
• PubChem SID: 162060419
• PubChem CID: 56773682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2630411
• LogD (pH = 7.4): 0.38383967
• Log P: 1.0338662
• Molar Refractivity: 50.3581 cm^3
• Polarizability: 19.63742 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false