2-(2-phenoxyethoxy)-N-[(4-propoxyphenyl)methyl]aniline

• ChemBase ID: 29536
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: N(c1c(OCCOc2ccccc2)cccc1)Cc1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)CNc1ccccc1OCCOc1ccccc1
• InChI: InChI=1S/C24H27NO3/c1-2-16-26-22-14-12-20(13-15-22)19-25-23-10-6-7-11-24(23)28-18-17-27-21-8-4-3-5-9-21/h3-15,25H,2,16-19H2,1H3
• InChIKey: ZFPIMHUNSATINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenoxyethoxy)-N-[(4-propoxyphenyl)methyl]aniline
• IUPAC Traditional name: 2-(2-phenoxyethoxy)-N-[(4-propoxyphenyl)methyl]aniline
• Synonyms: 2-(2-Phenoxyethoxy)-N-(4-propoxybenzyl)aniline

Database IDs

• MDL Number: MFCD10688131
• PubChem SID: 160992843
• PubChem CID: 28308876

CALCULATED PROPERTIES

• Acid pKa: 19.000061
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.355451
• LogD (pH = 7.4): 5.3782363
• Log P: 5.3785343
• Molar Refractivity: 113.6156 cm^3
• Polarizability: 43.75613 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false