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

• ChemBase ID: 55652
• Molecular Formular: C13H19Cl2N3
• Molecular Mass: 288.21606
• Monoisotopic Mass: 287.09560298
• SMILES: c1(n(ccn1)CC)CNCc1ccccc1.Cl.Cl
• Canonical SMILES: CCn1ccnc1CNCc1ccccc1.Cl.Cl
• InChI: InChI=1S/C13H17N3.2ClH/c1-2-16-9-8-15-13(16)11-14-10-12-6-4-3-5-7-12;;/h3-9,14H,2,10-11H2,1H3;2*1H
• InChIKey: ALXUZVNWENYSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18071324
• PubChem SID: 162060415
• PubChem CID: 56773679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.035596386
• LogD (pH = 7.4): 1.4739034
• Log P: 1.7912482
• Molar Refractivity: 65.8457 cm^3
• Polarizability: 25.567327 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