3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline

• ChemBase ID: 120541
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: n1c(oc2c1cc(cc2C)C)c1cc(N)ccc1
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(o2)c1cccc(c1)N
• InChI: InChI=1S/C15H14N2O/c1-9-6-10(2)14-13(7-9)17-15(18-14)11-4-3-5-12(16)8-11/h3-8H,16H2,1-2H3
• InChIKey: WZPIBINNNLSKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline
• IUPAC Traditional name: 3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline
• Synonyms: 3-(5,7-dimethylbenzo[d]oxazol-2-yl)aniline

Database IDs

• PubChem SID: 162214894
• PubChem CID: 721040

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5392451
• LogD (pH = 7.4): 3.5425107
• Log P: 3.5425525
• Molar Refractivity: 82.6075 cm^3
• Polarizability: 28.834494 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true