{5-amino-1-[3-(dimethylamino)propyl]-1H-1,3-benzodiazol-2-yl}methanol trihydrochloride

• ChemBase ID: 124410
• Molecular Formular: C13H23Cl3N4O
• Molecular Mass: 357.70692
• Monoisotopic Mass: 356.09374442
• SMILES: n1c(n(c2c1cc(cc2)N)CCCN(C)C)CO.Cl.Cl.Cl
• Canonical SMILES: OCc1nc2c(n1CCCN(C)C)ccc(c2)N.Cl.Cl.Cl
• InChI: InChI=1S/C13H20N4O.3ClH/c1-16(2)6-3-7-17-12-5-4-10(14)8-11(12)15-13(17)9-18;;;/h4-5,8,18H,3,6-7,9,14H2,1-2H3;3*1H
• InChIKey: CLXZBWDISMSTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-amino-1-[3-(dimethylamino)propyl]-1H-1,3-benzodiazol-2-yl}methanol trihydrochloride
• IUPAC Traditional name: {5-amino-1-[3-(dimethylamino)propyl]-1,3-benzodiazol-2-yl}methanol trihydrochloride
• Synonyms: (5-amino-1-(3-(dimethylamino)propyl)-1H-benzo[d]imidazol-2-yl)methanol trihydrochloride

Database IDs

• PubChem SID: 162218763
• PubChem CID: 51051985

CALCULATED PROPERTIES

• Acid pKa: 13.994813
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0227504
• LogD (pH = 7.4): -2.2232664
• Log P: 0.038675055
• Molar Refractivity: 73.593 cm^3
• Polarizability: 28.898499 Å^3
• Polar Surface Area: 67.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 3 HCl