N-(2-phenoxyethyl)-2-(propan-2-yloxy)aniline

• ChemBase ID: 28699
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c1(OC(C)C)c(NCCOc2ccccc2)cccc1
• Canonical SMILES: CC(Oc1ccccc1NCCOc1ccccc1)C
• InChI: InChI=1S/C17H21NO2/c1-14(2)20-17-11-7-6-10-16(17)18-12-13-19-15-8-4-3-5-9-15/h3-11,14,18H,12-13H2,1-2H3
• InChIKey: QUCJTWKBWHDJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenoxyethyl)-2-(propan-2-yloxy)aniline
• IUPAC Traditional name: 2-isopropoxy-N-(2-phenoxyethyl)aniline
• Synonyms: 2-Isopropoxy-N-(2-phenoxyethyl)aniline

Database IDs

• MDL Number: MFCD10687418
• PubChem SID: 160992006
• PubChem CID: 28307781

CALCULATED PROPERTIES

• Acid pKa: 19.195925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6670206
• LogD (pH = 7.4): 3.705275
• Log P: 3.7057853
• Molar Refractivity: 82.4346 cm^3
• Polarizability: 31.640562 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false