5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylaniline

• ChemBase ID: 120577
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: n1c(oc2c1cc(cc2)CC)c1cc(c(cc1)C)N
• Canonical SMILES: CCc1ccc2c(c1)nc(o2)c1ccc(c(c1)N)C
• InChI: InChI=1S/C16H16N2O/c1-3-11-5-7-15-14(8-11)18-16(19-15)12-6-4-10(2)13(17)9-12/h4-9H,3,17H2,1-2H3
• InChIKey: LZQRAZOLPLCAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylaniline
• IUPAC Traditional name: 5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylaniline
• Synonyms: 5-(5-ethylbenzo[d]oxazol-2-yl)-2-methylaniline

Database IDs

• PubChem SID: 162214930
• PubChem CID: 774970

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9849946
• LogD (pH = 7.4): 3.9870944
• Log P: 3.987121
• Molar Refractivity: 87.2085 cm^3
• Polarizability: 30.68125 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true