2-(benzyloxy)-N-[2-(4-methoxyphenoxy)ethyl]aniline

• ChemBase ID: 29581
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: O(c1c(NCCOc2ccc(cc2)OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)OCCNc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-24-19-11-13-20(14-12-19)25-16-15-23-21-9-5-6-10-22(21)26-17-18-7-3-2-4-8-18/h2-14,23H,15-17H2,1H3
• InChIKey: CHROKGPWNVQGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-N-[2-(4-methoxyphenoxy)ethyl]aniline
• IUPAC Traditional name: 2-(benzyloxy)-N-[2-(4-methoxyphenoxy)ethyl]aniline
• Synonyms: 2-(Benzyloxy)-N-[2-(4-methoxyphenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD10688176
• PubChem SID: 160992888
• PubChem CID: 28308926

CALCULATED PROPERTIES

• Acid pKa: 19.179422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4613233
• LogD (pH = 7.4): 4.498706
• Log P: 4.499204
• Molar Refractivity: 104.343 cm^3
• Polarizability: 40.06381 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false