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

• ChemBase ID: 124007
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: n1c(oc2c1cc(cc2)C(C)C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1nc2c(o1)ccc(c2)C(C)C
• InChI: InChI=1S/C16H16N2O/c1-10(2)11-6-7-15-14(9-11)18-16(19-15)12-4-3-5-13(17)8-12/h3-10H,17H2,1-2H3
• InChIKey: ZTQHZYKIBXKILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218360
• PubChem CID: 741089

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7581882
• LogD (pH = 7.4): 3.7606869
• Log P: 3.7607188
• Molar Refractivity: 86.7159 cm^3
• Polarizability: 30.763313 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true