1-benzyl-2-methyl-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 23978
• Molecular Formular: C15H17Cl2N3
• Molecular Mass: 310.22158
• Monoisotopic Mass: 309.07995292
• SMILES: c12n(c(nc1cc(cc2)N)C)Cc1ccccc1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(n2Cc1ccccc1)C.Cl.Cl
• InChI: InChI=1S/C15H15N3.2ClH/c1-11-17-14-9-13(16)7-8-15(14)18(11)10-12-5-3-2-4-6-12;;/h2-9H,10,16H2,1H3;2*1H
• InChIKey: ARLOJMPFMKIADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methyl-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 1-benzyl-2-methyl-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 1-Benzyl-2-methyl-1H-benzoimidazol-5-ylamine dihydrochloride

Database IDs

• MDL Number: MFCD09997572
• PubChem SID: 160987285
• PubChem CID: 46735909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1466775
• LogD (pH = 7.4): 2.0958686
• Log P: 2.501792
• Molar Refractivity: 73.6189 cm^3
• Polarizability: 28.968319 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false