methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amine dihydrochloride

• ChemBase ID: 143850
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: CNCCCc1nccn1C.Cl.Cl
• Canonical SMILES: CNCCCc1nccn1C.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-9-5-3-4-8-10-6-7-11(8)2;;/h6-7,9H,3-5H2,1-2H3;2*1H
• InChIKey: VWNIZJWAHDKRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amine dihydrochloride
• IUPAC Traditional name: methyl[3-(1-methylimidazol-2-yl)propyl]amine dihydrochloride
• Synonyms: N-Methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD09864378
• PubChem SID: 162238067
• PubChem CID: 47000755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9279468
• LogD (pH = 7.4): -2.5856109
• Log P: 0.23564108
• Molar Refractivity: 45.9389 cm^3
• Polarizability: 17.71717 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H17Cl2N3

DETAILS

Sigma Aldrich - CBR00657

Other Notes
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Legal Information
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