4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)aniline

• ChemBase ID: 120506
• Molecular Formular: C15H13ClN2O
• Molecular Mass: 272.72952
• Monoisotopic Mass: 272.07164073
• SMILES: c1(nc2c(o1)cc(c(c2)C)C)c1c(ccc(c1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)c1oc2c(n1)cc(c(c2)C)C)Cl
• InChI: InChI=1S/C15H13ClN2O/c1-8-5-13-14(6-9(8)2)19-15(18-13)11-7-10(17)3-4-12(11)16/h3-7H,17H2,1-2H3
• InChIKey: QFGHJWFMRLLGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)aniline
• IUPAC Traditional name: 4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)aniline
• Synonyms: 4-chloro-3-(5,6-dimethylbenzo[d]oxazol-2-yl)aniline

Database IDs

• PubChem SID: 162214859
• PubChem CID: 721872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.14565
• LogD (pH = 7.4): 4.146585
• Log P: 4.1465974
• Molar Refractivity: 87.4123 cm^3
• Polarizability: 30.649178 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true