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

• ChemBase ID: 121383
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: c1(nc2c(o1)ccc(c2)N)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)c1nc2c(o1)ccc(c2)N
• InChI: InChI=1S/C15H14N2O/c1-9-3-5-12(10(2)7-9)15-17-13-8-11(16)4-6-14(13)18-15/h3-8H,16H2,1-2H3
• InChIKey: MKOCJCMJGZYXSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215736
• PubChem CID: 664476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5413744
• LogD (pH = 7.4): 3.5425377
• Log P: 3.5425525
• Molar Refractivity: 82.6075 cm^3
• Polarizability: 28.828722 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true