2-(benzyloxy)-N-{[2-(2-methoxyethoxy)phenyl]methyl}aniline

• ChemBase ID: 29582
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: N(Cc1c(OCCOC)cccc1)c1c(OCc2ccccc2)cccc1
• Canonical SMILES: COCCOc1ccccc1CNc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C23H25NO3/c1-25-15-16-26-22-13-7-5-11-20(22)17-24-21-12-6-8-14-23(21)27-18-19-9-3-2-4-10-19/h2-14,24H,15-18H2,1H3
• InChIKey: YKGJHWAHVLASDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-N-{[2-(2-methoxyethoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2-(benzyloxy)-N-{[2-(2-methoxyethoxy)phenyl]methyl}aniline
• Synonyms: 2-(Benzyloxy)-N-[2-(2-methoxyethoxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10688177
• PubChem SID: 160992889
• PubChem CID: 28308927

CALCULATED PROPERTIES

• Acid pKa: 18.77843
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5145087
• LogD (pH = 7.4): 4.5324187
• Log P: 4.532652
• Molar Refractivity: 109.4469 cm^3
• Polarizability: 41.92177 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