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

• ChemBase ID: 311593
• Molecular Formular: C17H18BrN3O
• Molecular Mass: 360.24832
• Monoisotopic Mass: 359.06332421
• SMILES: c1(nc2c(n1CCC)cccc2)NCc1c(ccc(c1)Br)O
• Canonical SMILES: CCCn1c(NCc2cc(Br)ccc2O)nc2c1cccc2
• InChI: InChI=1S/C17H18BrN3O/c1-2-9-21-15-6-4-3-5-14(15)20-17(21)19-11-12-10-13(18)7-8-16(12)22/h3-8,10,22H,2,9,11H2,1H3,(H,19,20)
• InChIKey: AYHQUMYYTLJGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 384351-72-8
• MDL Number: MFCD02943223

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6429806
• LogD (pH = 7.4): 4.603562
• Log P: 4.709199
• Molar Refractivity: 93.0212 cm^3
• Polarizability: 35.929367 Å^3
• Polar Surface Area: 50.08 Å^2