4-(6-methyl-1,3-benzoxazol-2-yl)aniline

• ChemBase ID: 120648
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1c(oc2c1ccc(c2)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(o1)cc(cc2)C
• InChI: InChI=1S/C14H12N2O/c1-9-2-7-12-13(8-9)17-14(16-12)10-3-5-11(15)6-4-10/h2-8H,15H2,1H3
• InChIKey: NBPVTEREHKBJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methyl-1,3-benzoxazol-2-yl)aniline
• IUPAC Traditional name: 4-(6-methyl-1,3-benzoxazol-2-yl)aniline
• Synonyms: 4-(6-methylbenzo[d]oxazol-2-yl)aniline

Database IDs

• PubChem SID: 162215001
• PubChem CID: 735990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.028248
• LogD (pH = 7.4): 3.02912
• Log P: 3.0291312
• Molar Refractivity: 77.5663 cm^3
• Polarizability: 27.065447 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true