[5-amino-1-(2-phenylethyl)-1H-1,3-benzodiazol-2-yl]methanol dihydrochloride

• ChemBase ID: 123823
• Molecular Formular: C16H19Cl2N3O
• Molecular Mass: 340.24756
• Monoisotopic Mass: 339.0905176
• SMILES: n1(c(nc2c1ccc(c2)N)CO)CCc1ccccc1.Cl.Cl
• Canonical SMILES: OCc1nc2c(n1CCc1ccccc1)ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C16H17N3O.2ClH/c17-13-6-7-15-14(10-13)18-16(11-20)19(15)9-8-12-4-2-1-3-5-12;;/h1-7,10,20H,8-9,11,17H2;2*1H
• InChIKey: XELPYHIMNJRNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-amino-1-(2-phenylethyl)-1H-1,3-benzodiazol-2-yl]methanol dihydrochloride
• IUPAC Traditional name: [5-amino-1-(2-phenylethyl)-1,3-benzodiazol-2-yl]methanol dihydrochloride
• Synonyms: (5-amino-1-phenethyl-1H-benzo[d]imidazol-2-yl)methanol dihydrochloride

Database IDs

• PubChem SID: 162218176
• PubChem CID: 51051916

CALCULATED PROPERTIES

• Acid pKa: 13.994528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3288971
• LogD (pH = 7.4): 1.9523047
• Log P: 1.9732051
• Molar Refractivity: 80.0761 cm^3
• Polarizability: 31.385698 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl