2-chloro-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]aniline

• ChemBase ID: 120561
• Molecular Formular: C16H15ClN2O
• Molecular Mass: 286.7561
• Monoisotopic Mass: 286.08729079
• SMILES: n1c(oc2c1cc(cc2)C(C)C)c1cc(c(cc1)Cl)N
• Canonical SMILES: CC(c1ccc2c(c1)nc(o2)c1ccc(c(c1)N)Cl)C
• InChI: InChI=1S/C16H15ClN2O/c1-9(2)10-4-6-15-14(8-10)19-16(20-15)11-3-5-12(17)13(18)7-11/h3-9H,18H2,1-2H3
• InChIKey: UUCACZHYLIUZBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]aniline
• IUPAC Traditional name: 2-chloro-5-(5-isopropyl-1,3-benzoxazol-2-yl)aniline
• Synonyms: 2-chloro-5-(5-isopropylbenzo[d]oxazol-2-yl)aniline

Database IDs

• PubChem SID: 162214914
• PubChem CID: 741092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.364655
• LogD (pH = 7.4): 4.3647623
• Log P: 4.3647637
• Molar Refractivity: 91.5207 cm^3
• Polarizability: 32.57242 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true