2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 121436
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: n1c(oc2c1cc(N)cc2)c1cc(c(cc1)C)C
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccc(c(c1)C)C
• InChI: InChI=1S/C15H14N2O/c1-9-3-4-11(7-10(9)2)15-17-13-8-12(16)5-6-14(13)18-15/h3-8H,16H2,1-2H3
• InChIKey: KSNOUVYVRFVJCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(3,4-dimethylphenyl)benzo[d]oxazol-5-amine

Database IDs

• PubChem SID: 162215789
• PubChem CID: 799478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5413766
• LogD (pH = 7.4): 3.5425377
• Log P: 3.5425525
• Molar Refractivity: 82.6075 cm^3
• Polarizability: 28.828573 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true