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

• ChemBase ID: 55639
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: n1c(n(c(c1C)C)C)CNC.Cl.Cl
• Canonical SMILES: CNCc1nc(c(n1C)C)C.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-6-7(2)11(4)8(10-6)5-9-3;;/h9H,5H2,1-4H3;2*1H
• InChIKey: LMRGVOHGPOKKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(trimethyl-1H-imidazol-2-yl)methyl]amine dihydrochloride
• IUPAC Traditional name: methyl[(trimethylimidazol-2-yl)methyl]amine dihydrochloride
• Synonyms: N-Methyl-1-(1,4,5-trimethyl-1H-imidazol-2-yl)-methanamine dihydrochloride

Database IDs

• MDL Number: MFCD18071329
• PubChem SID: 162060402
• PubChem CID: 56773669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3623297
• LogD (pH = 7.4): -0.6716089
• Log P: 0.040898632
• Molar Refractivity: 46.2257 cm^3
• Polarizability: 17.637596 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false