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

• ChemBase ID: 120566
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: n1c(oc2c1cc(N)cc2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1nc2c(o1)ccc(c2)N
• InChI: InChI=1S/C15H14N2O/c1-2-10-3-5-11(6-4-10)15-17-13-9-12(16)7-8-14(13)18-15/h3-9H,2,16H2,1H3
• InChIKey: FKDOOGCZVMKBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214919
• PubChem CID: 721074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.472601
• LogD (pH = 7.4): 3.473686
• Log P: 3.4736998
• Molar Refractivity: 82.1673 cm^3
• Polarizability: 28.909542 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true