3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylaniline

• ChemBase ID: 14340
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: c1(c2c(c(ccc2)N)C)nc2c(o1)cc(c(c2)C)C
• Canonical SMILES: Cc1c(N)cccc1c1oc2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C16H16N2O/c1-9-7-14-15(8-10(9)2)19-16(18-14)12-5-4-6-13(17)11(12)3/h4-8H,17H2,1-3H3
• InChIKey: UYRCQVZYZSCLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylaniline
• IUPAC Traditional name: 3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylaniline
• Synonyms: 3-(5,6-Dimethyl-benzooxazol-2-yl)-2-methyl-phenylamine

Database IDs

• MDL Number: MFCD02221502
• PubChem SID: 160977647
• PubChem CID: 828955

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0528884
• LogD (pH = 7.4): 4.055935
• Log P: 4.055974
• Molar Refractivity: 87.6487 cm^3
• Polarizability: 30.599285 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false