1-ethyl-2-(propan-2-yl)-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 24133
• Molecular Formular: C12H19Cl2N3
• Molecular Mass: 276.20536
• Monoisotopic Mass: 275.09560298
• SMILES: c12c(nc(n1CC)C(C)C)cc(cc2)N.Cl.Cl
• Canonical SMILES: CCn1c(nc2c1ccc(c2)N)C(C)C.Cl.Cl
• InChI: InChI=1S/C12H17N3.2ClH/c1-4-15-11-6-5-9(13)7-10(11)14-12(15)8(2)3;;/h5-8H,4,13H2,1-3H3;2*1H
• InChIKey: YKZICSUVOAYWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-(propan-2-yl)-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 1-ethyl-2-isopropyl-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 1-Ethyl-2-isopropyl-1H-benzoimidazol-5-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD09997665
• PubChem SID: 160987440
• PubChem CID: 45596253

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0624865
• LogD (pH = 7.4): 2.0805237
• Log P: 2.3776488
• Molar Refractivity: 62.9563 cm^3
• Polarizability: 24.867722 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false