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

• ChemBase ID: 121037
• Molecular Formular: C12H19Cl2N3
• Molecular Mass: 276.20536
• Monoisotopic Mass: 275.09560298
• SMILES: c1(nc2c(n1CCN)cccc2)C(C)C.Cl.Cl
• Canonical SMILES: NCCn1c(nc2c1cccc2)C(C)C.Cl.Cl
• InChI: InChI=1S/C12H17N3.2ClH/c1-9(2)12-14-10-5-3-4-6-11(10)15(12)8-7-13;;/h3-6,9H,7-8,13H2,1-2H3;2*1H
• InChIKey: SOFDDYALEHIQBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(2-isopropyl-1,3-benzodiazol-1-yl)ethanamine dihydrochloride
• Synonyms: 2-(2-isopropyl-1H-benzo[d]imidazol-1-yl)ethanamine dihydrochloride

Database IDs

• PubChem SID: 162215390
• PubChem CID: 71308038

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4639622
• LogD (pH = 7.4): -0.1756746
• Log P: 2.052783
• Molar Refractivity: 61.4571 cm^3
• Polarizability: 25.281263 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl