4-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]aniline

• ChemBase ID: 120647
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: n1c(oc2c1cc(cc2)C(C)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)c1nc2c(o1)ccc(c2)C(C)C
• InChI: InChI=1S/C16H16N2O/c1-10(2)12-5-8-15-14(9-12)18-16(19-15)11-3-6-13(17)7-4-11/h3-10H,17H2,1-2H3
• InChIKey: FBVSYPIUCWRDNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]aniline
• IUPAC Traditional name: 4-(5-isopropyl-1,3-benzoxazol-2-yl)aniline
• Synonyms: 4-(5-isopropylbenzo[d]oxazol-2-yl)aniline

Database IDs

• PubChem SID: 162215000
• PubChem CID: 772857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7598436
• LogD (pH = 7.4): 3.7607079
• Log P: 3.7607188
• Molar Refractivity: 86.7159 cm^3
• Polarizability: 30.758299 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true