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

• ChemBase ID: 55650
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: c1(n(ccn1)CC)CNCC.Cl.Cl
• Canonical SMILES: CCNCc1nccn1CC.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-3-9-7-8-10-5-6-11(8)4-2;;/h5-6,9H,3-4,7H2,1-2H3;2*1H
• InChIKey: ZOIGCJJLABCKLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071396
• PubChem SID: 162060413
• PubChem CID: 56773677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9424971
• LogD (pH = 7.4): -0.28933862
• Log P: 0.42358306
• Molar Refractivity: 45.9817 cm^3
• Polarizability: 17.793394 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