4-bromo-2-{[(1-methyl-1H-1,3-benzodiazol-2-yl)amino]methyl}phenol

• ChemBase ID: 311574
• Molecular Formular: C15H14BrN3O
• Molecular Mass: 332.19516
• Monoisotopic Mass: 331.03202408
• SMILES: c1(nc2c(n1C)cccc2)NCc1c(ccc(c1)Br)O
• Canonical SMILES: Brc1ccc(c(c1)CNc1nc2c(n1C)cccc2)O
• InChI: InChI=1S/C15H14BrN3O/c1-19-13-5-3-2-4-12(13)18-15(19)17-9-10-8-11(16)6-7-14(10)20/h2-8,20H,9H2,1H3,(H,17,18)
• InChIKey: SWQBUISJAVRRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-{[(1-methyl-1H-1,3-benzodiazol-2-yl)amino]methyl}phenol
• IUPAC Traditional name: 4-bromo-2-{[(1-methyl-1,3-benzodiazol-2-yl)amino]methyl}phenol
• Synonyms: 4-bromo-2-{[(1-methyl-1H-benzimidazol-2-yl)amino]methyl}phenol

Database IDs

• CAS Number: 383902-28-1
• MDL Number: MFCD01464660

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7481797
• LogD (pH = 7.4): 3.7187984
• Log P: 3.7385645
• Molar Refractivity: 83.7486 cm^3
• Polarizability: 32.26153 Å^3
• Polar Surface Area: 50.08 Å^2