1-(1H-imidazol-1-yl)propan-2-amine dihydrochloride

• ChemBase ID: 76401
• Molecular Formular: C6H13Cl2N3
• Molecular Mass: 198.09352
• Monoisotopic Mass: 197.04865279
• SMILES: n1cn(CC(N)C)cc1.Cl.Cl
• Canonical SMILES: CC(Cn1cncc1)N.Cl.Cl
• InChI: InChI=1S/C6H11N3.2ClH/c1-6(7)4-9-3-2-8-5-9;;/h2-3,5-6H,4,7H2,1H3;2*1H
• InChIKey: UUKURTZKYHMFBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-1-yl)propan-2-amine dihydrochloride
• IUPAC Traditional name: 1-(imidazol-1-yl)propan-2-amine dihydrochloride
• Synonyms: 2-(1H-Imidazol-1-yl)-1-methylethylamine dihydrochloride; 1-(2-Aminopropyl)-1H-imidazole dihydrochloride

Database IDs

• MDL Number: MFCD05861371
• PubChem SID: 162041306
• PubChem CID: 17749827

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8483937
• LogD (pH = 7.4): -2.773111
• Log P: -0.30195692
• Molar Refractivity: 36.2781 cm^3
• Polarizability: 14.10987 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive