5-(1,3-benzoxazol-2-yl)-2-methylaniline

• ChemBase ID: 14392
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1(c2cc(c(cc2)C)N)nc2c(o1)cccc2
• Canonical SMILES: Cc1ccc(cc1N)c1nc2c(o1)cccc2
• InChI: InChI=1S/C14H12N2O/c1-9-6-7-10(8-11(9)15)14-16-12-4-2-3-5-13(12)17-14/h2-8H,15H2,1H3
• InChIKey: KXXDLQRHCXWKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,3-benzoxazol-2-yl)-2-methylaniline
• IUPAC Traditional name: 5-(1,3-benzoxazol-2-yl)-2-methylaniline
• Synonyms: 5-(benzo[d]oxazol-2-yl)-2-methylaniline; 5-Benzooxazol-2-yl-2-methyl-phenylamine

Database IDs

• MDL Number: MFCD00579038
• PubChem SID: 160977699
• PubChem CID: 721030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0268686
• LogD (pH = 7.4): 3.0291026
• Log P: 3.0291312
• Molar Refractivity: 77.5663 cm^3
• Polarizability: 27.071651 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false