N-{2-[2-(butan-2-yl)phenoxy]ethyl}-3-(2-ethoxyethoxy)aniline

• ChemBase ID: 29600
• Molecular Formular: C22H31NO3
• Molecular Mass: 357.48644
• Monoisotopic Mass: 357.23039386
• SMILES: c1(c(OCCNc2cc(OCCOCC)ccc2)cccc1)C(CC)C
• Canonical SMILES: CCOCCOc1cccc(c1)NCCOc1ccccc1C(CC)C
• InChI: InChI=1S/C22H31NO3/c1-4-18(3)21-11-6-7-12-22(21)26-14-13-23-19-9-8-10-20(17-19)25-16-15-24-5-2/h6-12,17-18,23H,4-5,13-16H2,1-3H3
• InChIKey: GOPNEMWIRRRUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]ethyl}-3-(2-ethoxyethoxy)aniline
• IUPAC Traditional name: 3-(2-ethoxyethoxy)-N-{2-[2-(sec-butyl)phenoxy]ethyl}aniline
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]ethyl}-3-(2-ethoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10688195
• PubChem SID: 160992907
• PubChem CID: 46736329

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9249163
• LogD (pH = 7.4): 4.931725
• Log P: 4.931813
• Molar Refractivity: 107.8511 cm^3
• Polarizability: 41.456287 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false