1-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-amine dihydrochloride

• ChemBase ID: 30361
• Molecular Formular: C12H19Cl2N3
• Molecular Mass: 276.20536
• Monoisotopic Mass: 275.09560298
• SMILES: c1(nc2c(n1C(C)C)cccc2)C(N)C.Cl.Cl
• Canonical SMILES: CC(c1nc2c(n1C(C)C)cccc2)N.Cl.Cl
• InChI: InChI=1S/C12H17N3.2ClH/c1-8(2)15-11-7-5-4-6-10(11)14-12(15)9(3)13;;/h4-9H,13H2,1-3H3;2*1H
• InChIKey: NAHPQLFWXOPEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 1-(1-isopropyl-1,3-benzodiazol-2-yl)ethanamine dihydrochloride
• Synonyms: 1-[1-(propan-2-yl)-1H-1,3-benzodiazol-2-yl]ethan-1-amine dihydrochloride; 1-(1-Isopropyl-1H-benzoimidazol-2-yl)-ethylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506441
• PubChem SID: 160993668
• PubChem CID: 46736396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5967717
• LogD (pH = 7.4): 1.0480117
• Log P: 2.0242622
• Molar Refractivity: 61.3269 cm^3
• Polarizability: 25.363506 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 1.68

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%