N-{[2-(2-ethoxyethoxy)phenyl]methyl}-2-(3-phenylpropoxy)aniline

• ChemBase ID: 29550
• Molecular Formular: C26H31NO3
• Molecular Mass: 405.52924
• Monoisotopic Mass: 405.23039386
• SMILES: N(Cc1c(OCCOCC)cccc1)c1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: CCOCCOc1ccccc1CNc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C26H31NO3/c1-2-28-19-20-30-25-16-8-6-14-23(25)21-27-24-15-7-9-17-26(24)29-18-10-13-22-11-4-3-5-12-22/h3-9,11-12,14-17,27H,2,10,13,18-21H2,1H3
• InChIKey: AYXWRIAAMWXWMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-ethoxyethoxy)phenyl]methyl}-2-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-{[2-(2-ethoxyethoxy)phenyl]methyl}-2-(3-phenylpropoxy)aniline
• Synonyms: N-[2-(2-Ethoxyethoxy)benzyl]-2-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688145
• PubChem SID: 160992857
• PubChem CID: 28308891

CALCULATED PROPERTIES

• Acid pKa: 18.819998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6034317
• LogD (pH = 7.4): 5.6224422
• Log P: 5.62269
• Molar Refractivity: 123.5515 cm^3
• Polarizability: 47.384235 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false