3-[5-amino-2-(2-methylpropyl)-1H-1,3-benzodiazol-1-yl]propan-1-ol dihydrochloride

• ChemBase ID: 123820
• Molecular Formular: C14H23Cl2N3O
• Molecular Mass: 320.25792
• Monoisotopic Mass: 319.12181773
• SMILES: c1(nc2c(n1CCCO)ccc(c2)N)CC(C)C.Cl.Cl
• Canonical SMILES: OCCCn1c(CC(C)C)nc2c1ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C14H21N3O.2ClH/c1-10(2)8-14-16-12-9-11(15)4-5-13(12)17(14)6-3-7-18;;/h4-5,9-10,18H,3,6-8,15H2,1-2H3;2*1H
• InChIKey: FLOZMEXMSXYYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-amino-2-(2-methylpropyl)-1H-1,3-benzodiazol-1-yl]propan-1-ol dihydrochloride
• IUPAC Traditional name: 3-[5-amino-2-(2-methylpropyl)-1,3-benzodiazol-1-yl]propan-1-ol dihydrochloride
• Synonyms: 3-(5-amino-2-isobutyl-1H-benzo[d]imidazol-1-yl)propan-1-ol dihydrochloride

Database IDs

• PubChem SID: 162218173
• PubChem CID: 51051915

CALCULATED PROPERTIES

• Acid pKa: 15.923066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24867317
• LogD (pH = 7.4): 1.246961
• Log P: 1.5793002
• Molar Refractivity: 73.9405 cm^3
• Polarizability: 29.14151 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl