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

• ChemBase ID: 124259
• Molecular Formular: C11H17Cl2N3
• Molecular Mass: 262.17878
• Monoisotopic Mass: 261.07995292
• SMILES: n1c2c(n(c1)CCCC)ccc(c2)N.Cl.Cl
• Canonical SMILES: CCCCn1cnc2c1ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C11H15N3.2ClH/c1-2-3-6-14-8-13-10-7-9(12)4-5-11(10)14;;/h4-5,7-8H,2-3,6,12H2,1H3;2*1H
• InChIKey: DQMWLOLZGOKKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 1-butyl-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 1-butyl-1H-benzo[d]imidazol-5-amine dihydrochloride

Database IDs

• PubChem SID: 162218612
• PubChem CID: 51051966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1046896
• LogD (pH = 7.4): 1.820005
• Log P: 1.9781531
• Molar Refractivity: 58.4392 cm^3
• Polarizability: 23.104696 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