N-[2-(2,6-dimethylphenoxy)ethyl]-2-(2-ethoxyethoxy)aniline

• ChemBase ID: 29595
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1(c(cccc1C)C)OCCNc1c(OCCOCC)cccc1
• Canonical SMILES: CCOCCOc1ccccc1NCCOc1c(C)cccc1C
• InChI: InChI=1S/C20H27NO3/c1-4-22-14-15-23-19-11-6-5-10-18(19)21-12-13-24-20-16(2)8-7-9-17(20)3/h5-11,21H,4,12-15H2,1-3H3
• InChIKey: ZGNWPAYBBVUKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,6-dimethylphenoxy)ethyl]-2-(2-ethoxyethoxy)aniline
• IUPAC Traditional name: N-[2-(2,6-dimethylphenoxy)ethyl]-2-(2-ethoxyethoxy)aniline
• Synonyms: N-[2-(2,6-Dimethylphenoxy)ethyl]-2-(2-ethoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10688190
• PubChem SID: 160992902
• PubChem CID: 28308943

CALCULATED PROPERTIES

• Acid pKa: 19.202772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2299857
• LogD (pH = 7.4): 4.268563
• Log P: 4.2690773
• Molar Refractivity: 99.1417 cm^3
• Polarizability: 37.693443 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false