1-(1H-imidazol-1-yl)-3-methylbutan-2-amine dihydrochloride

• ChemBase ID: 76402
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: Cl.Cl.n1cn(CC(N)C(C)C)cc1
• Canonical SMILES: CC(C(Cn1cncc1)N)C.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-7(2)8(9)5-11-4-3-10-6-11;;/h3-4,6-8H,5,9H2,1-2H3;2*1H
• InChIKey: FGCKODUKAVOACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-imidazol-1-yl)-3-methylbutan-2-amine dihydrochloride
• IUPAC Traditional name: 1-(imidazol-1-yl)-3-methylbutan-2-amine dihydrochloride
• Synonyms: 2-(1H-Imidazol-1-yl)-1-isopropylethylamine dihydrochloride

Database IDs

• MDL Number: MFCD04117727
• PubChem SID: 162041307
• PubChem CID: 17998846

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9643488
• LogD (pH = 7.4): -1.9575555
• Log P: 0.58553827
• Molar Refractivity: 45.2737 cm^3
• Polarizability: 17.79587 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive