1-[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine dihydrochloride

• ChemBase ID: 273222
• Molecular Formular: C15H21Cl2N3O2
• Molecular Mass: 346.25214
• Monoisotopic Mass: 345.10108229
• SMILES: n1c([nH]cc1c1cc2c(OCO2)cc1)C(CC(C)C)N.Cl.Cl
• Canonical SMILES: CC(CC(c1[nH]cc(n1)c1ccc2c(c1)OCO2)N)C.Cl.Cl
• InChI: InChI=1S/C15H19N3O2.2ClH/c1-9(2)5-11(16)15-17-7-12(18-15)10-3-4-13-14(6-10)20-8-19-13;;/h3-4,6-7,9,11H,5,8,16H2,1-2H3,(H,17,18);2*1H
• InChIKey: BUKHHPGTDBGDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine dihydrochloride
• IUPAC Traditional name: 1-[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine dihydrochloride
• Synonyms: 1-[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-3-methylbutan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD18483295
• PubChem SID: 164329132
• PubChem CID: 53522732

CALCULATED PROPERTIES

• Acid pKa: 12.881459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13627008
• LogD (pH = 7.4): 1.4867592
• Log P: 2.5328941
• Molar Refractivity: 75.5118 cm^3
• Polarizability: 31.29312 Å^3
• Polar Surface Area: 73.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.827

Product Information

• Purity: 95%