{[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl}(propan-2-yl)amine dihydrochloride

• ChemBase ID: 274388
• Molecular Formular: C14H19Cl2N3O2
• Molecular Mass: 332.22556
• Monoisotopic Mass: 331.08543222
• SMILES: n1c(c[nH]c1CNC(C)C)c1cc2c(OCO2)cc1.Cl.Cl
• Canonical SMILES: CC(NCc1[nH]cc(n1)c1ccc2c(c1)OCO2)C.Cl.Cl
• InChI: InChI=1S/C14H17N3O2.2ClH/c1-9(2)15-7-14-16-6-11(17-14)10-3-4-12-13(5-10)19-8-18-12;;/h3-6,9,15H,7-8H2,1-2H3,(H,16,17);2*1H
• InChIKey: BMOUYUHOYWNZCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl}(propan-2-yl)amine dihydrochloride
• IUPAC Traditional name: {[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl}(isopropyl)amine dihydrochloride
• Synonyms: {[4-(2H-1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl}(propan-2-yl)amine dihydrochloride

Database IDs

• MDL Number: MFCD18838798
• PubChem SID: 164330298
• PubChem CID: 53527841

CALCULATED PROPERTIES

• Acid pKa: 12.955653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.76922756
• LogD (pH = 7.4): 0.9423405
• Log P: 1.9159832
• Molar Refractivity: 71.2863 cm^3
• Polarizability: 29.4489 Å^3
• Polar Surface Area: 59.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.315

Product Information

• Purity: 95%