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

• ChemBase ID: 311592
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: c1(nc2c(n1CCCC)cccc2)NCc1c(O)cccc1
• Canonical SMILES: CCCCn1c(NCc2ccccc2O)nc2c1cccc2
• InChI: InChI=1S/C18H21N3O/c1-2-3-12-21-16-10-6-5-9-15(16)20-18(21)19-13-14-8-4-7-11-17(14)22/h4-11,22H,2-3,12-13H2,1H3,(H,19,20)
• InChIKey: SERVSPLCWYKOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 384377-41-7
• MDL Number: MFCD02921086

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3189805
• LogD (pH = 7.4): 4.2905164
• Log P: 4.385015
• Molar Refractivity: 89.9994 cm^3
• Polarizability: 35.141914 Å^3
• Polar Surface Area: 50.08 Å^2