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

• ChemBase ID: 311616
• Molecular Formular: C16H16BrN3O
• Molecular Mass: 346.22174
• Monoisotopic Mass: 345.04767415
• SMILES: c1(nc2c(n1CC)cccc2)NCc1c(ccc(c1)Br)O
• Canonical SMILES: CCn1c(NCc2cc(Br)ccc2O)nc2c1cccc2
• InChI: InChI=1S/C16H16BrN3O/c1-2-20-14-6-4-3-5-13(14)19-16(20)18-10-11-9-12(17)7-8-15(11)21/h3-9,21H,2,10H2,1H3,(H,18,19)
• InChIKey: GUVFPFMXZFAHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 364748-24-3
• MDL Number: MFCD02921656

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1192951
• LogD (pH = 7.4): 4.0806456
• Log P: 4.1866765
• Molar Refractivity: 88.4972 cm^3
• Polarizability: 34.094803 Å^3
• Polar Surface Area: 50.08 Å^2