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

• ChemBase ID: 55646
• Molecular Formular: C7H15Cl2N3
• Molecular Mass: 212.1201
• Monoisotopic Mass: 211.06430286
• SMILES: c1(n(ccn1)C)CNCC.Cl.Cl
• Canonical SMILES: CCNCc1nccn1C.Cl.Cl
• InChI: InChI=1S/C7H13N3.2ClH/c1-3-8-6-7-9-4-5-10(7)2;;/h4-5,8H,3,6H2,1-2H3;2*1H
• InChIKey: QCEMSKGFEVYKKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 642075-18-1
• MDL Number: MFCD11499038
• PubChem SID: 162060409
• PubChem CID: 54758998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.298098
• LogD (pH = 7.4): -0.6490931
• Log P: 0.0667751
• Molar Refractivity: 41.2331 cm^3
• Polarizability: 15.950205 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