N-{2-[2-(butan-2-yl)phenoxy]ethyl}-3-(2-phenoxyethoxy)aniline

• ChemBase ID: 29497
• Molecular Formular: C26H31NO3
• Molecular Mass: 405.52924
• Monoisotopic Mass: 405.23039386
• SMILES: c1(c(OCCNc2cc(OCCOc3ccccc3)ccc2)cccc1)C(CC)C
• Canonical SMILES: CCC(c1ccccc1OCCNc1cccc(c1)OCCOc1ccccc1)C
• InChI: InChI=1S/C26H31NO3/c1-3-21(2)25-14-7-8-15-26(25)30-17-16-27-22-10-9-13-24(20-22)29-19-18-28-23-11-5-4-6-12-23/h4-15,20-21,27H,3,16-19H2,1-2H3
• InChIKey: XDQPQVWIHPSWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]ethyl}-3-(2-phenoxyethoxy)aniline
• IUPAC Traditional name: 3-(2-phenoxyethoxy)-N-{2-[2-(sec-butyl)phenoxy]ethyl}aniline
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]ethyl}-3-(2-phenoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10688097
• PubChem SID: 160992804
• PubChem CID: 46736310

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.259134
• LogD (pH = 7.4): 6.265942
• Log P: 6.26603
• Molar Refractivity: 122.6112 cm^3
• Polarizability: 47.37081 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false