4-(1,3-benzoxazol-2-yl)-2-methylaniline

• ChemBase ID: 312205
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1(nc2c(o1)cccc2)c1cc(c(cc1)N)C
• Canonical SMILES: Nc1ccc(cc1C)c1nc2c(o1)cccc2
• InChI: InChI=1S/C14H12N2O/c1-9-8-10(6-7-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3
• InChIKey: ABVMKKSXLVXFQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzoxazol-2-yl)-2-methylaniline
• IUPAC Traditional name: 4-(1,3-benzoxazol-2-yl)-2-methylaniline
• Synonyms: 4-(1,3-benzoxazol-2-yl)-2-methylaniline

Database IDs

• CAS Number: 792946-65-7
• MDL Number: MFCD06666138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0284266
• LogD (pH = 7.4): 3.029122
• Log P: 3.0291312
• Molar Refractivity: 77.5663 cm^3
• Polarizability: 27.06779 Å^3
• Polar Surface Area: 52.05 Å^2