2-(3-methylphenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 120562
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: n1c(oc2c1cc(N)cc2)c1cc(ccc1)C
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1cccc(c1)C
• InChI: InChI=1S/C14H12N2O/c1-9-3-2-4-10(7-9)14-16-12-8-11(15)5-6-13(12)17-14/h2-8H,15H2,1H3
• InChIKey: IZYUYEILENMPDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylphenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(3-methylphenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(m-tolyl)benzo[d]oxazol-5-amine

Database IDs

• PubChem SID: 162214915
• PubChem CID: 721878

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0278578
• LogD (pH = 7.4): 3.029115
• Log P: 3.0291312
• Molar Refractivity: 77.5663 cm^3
• Polarizability: 27.064386 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true