1-propyl-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 310273
• Molecular Formular: C10H15Cl2N3
• Molecular Mass: 248.1522
• Monoisotopic Mass: 247.06430286
• SMILES: n1c2c(n(c1)CCC)ccc(c2)N.Cl.Cl
• Canonical SMILES: CCCn1cnc2c1ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C10H13N3.2ClH/c1-2-5-13-7-12-9-6-8(11)3-4-10(9)13;;/h3-4,6-7H,2,5,11H2,1H3;2*1H
• InChIKey: PDSMEKOVVYNPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 1-propyl-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 1-propyl-1H-benzimidazol-5-amine dihydrochloride

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66011214
• LogD (pH = 7.4): 1.3754166
• Log P: 1.5335845
• Molar Refractivity: 53.8382 cm^3
• Polarizability: 21.257835 Å^3
• Polar Surface Area: 43.84 Å^2