3-(6-methyl-1,3-benzoxazol-2-yl)aniline

• ChemBase ID: 120501
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1(nc2c(o1)cc(cc2)C)c1cc(N)ccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(n2)c1cccc(c1)N
• InChI: InChI=1S/C14H12N2O/c1-9-5-6-12-13(7-9)17-14(16-12)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3
• InChIKey: XTJYRJYREVBTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-1,3-benzoxazol-2-yl)aniline
• IUPAC Traditional name: 3-(6-methyl-1,3-benzoxazol-2-yl)aniline
• Synonyms: 3-(6-methylbenzo[d]oxazol-2-yl)aniline

Database IDs

• PubChem SID: 162214854
• PubChem CID: 721026

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.026047
• LogD (pH = 7.4): 3.029092
• Log P: 3.0291312
• Molar Refractivity: 77.5663 cm^3
• Polarizability: 27.07046 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1