N-{2-[2-(butan-2-yl)phenoxy]ethyl}-4-(2-cyclohexylethoxy)aniline

• ChemBase ID: 29628
• Molecular Formular: C26H37NO2
• Molecular Mass: 395.57748
• Monoisotopic Mass: 395.28242943
• SMILES: c1(c(OCCNc2ccc(cc2)OCCC2CCCCC2)cccc1)C(CC)C
• Canonical SMILES: CCC(c1ccccc1OCCNc1ccc(cc1)OCCC1CCCCC1)C
• InChI: InChI=1S/C26H37NO2/c1-3-21(2)25-11-7-8-12-26(25)29-20-18-27-23-13-15-24(16-14-23)28-19-17-22-9-5-4-6-10-22/h7-8,11-16,21-22,27H,3-6,9-10,17-20H2,1-2H3
• InChIKey: IEHWQKQQVZLNBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]ethyl}-4-(2-cyclohexylethoxy)aniline
• IUPAC Traditional name: 4-(2-cyclohexylethoxy)-N-{2-[2-(sec-butyl)phenoxy]ethyl}aniline
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]ethyl}-4-(2-cyclohexylethoxy)aniline

Database IDs

• MDL Number: MFCD10688217
• PubChem SID: 160992935
• PubChem CID: 46736338

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.93291
• LogD (pH = 7.4): 7.1002636
• Log P: 7.102878
• Molar Refractivity: 122.482 cm^3
• Polarizability: 47.431805 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false