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

• ChemBase ID: 122312
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: n1c(oc2c1cc(N)cc2)c1ccc(cc1)C(C)C
• Canonical SMILES: Nc1ccc2c(c1)nc(o2)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C16H16N2O/c1-10(2)11-3-5-12(6-4-11)16-18-14-9-13(17)7-8-15(14)19-16/h3-10H,17H2,1-2H3
• InChIKey: BCCYWQXUPSYVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(4-isopropylphenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(4-isopropylphenyl)benzo[d]oxazol-5-amine

Database IDs

• PubChem SID: 162216665
• PubChem CID: 16394868

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7596264
• LogD (pH = 7.4): 3.760705
• Log P: 3.7607188
• Molar Refractivity: 86.7159 cm^3
• Polarizability: 30.755827 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true