N-{2-[2-(butan-2-yl)phenoxy]ethyl}-2,5-dimethylaniline

• ChemBase ID: 28935
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: c1(c(ccc(c1)C)C)NCCOc1c(C(CC)C)cccc1
• Canonical SMILES: CCC(c1ccccc1OCCNc1cc(C)ccc1C)C
• InChI: InChI=1S/C20H27NO/c1-5-16(3)18-8-6-7-9-20(18)22-13-12-21-19-14-15(2)10-11-17(19)4/h6-11,14,16,21H,5,12-13H2,1-4H3
• InChIKey: FHQLGKQLTSZKSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]ethyl}-2,5-dimethylaniline
• IUPAC Traditional name: 2,5-dimethyl-N-{2-[2-(sec-butyl)phenoxy]ethyl}aniline
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]ethyl}-2,5-dimethylaniline

Database IDs

• MDL Number: MFCD10687607
• PubChem SID: 160992242
• PubChem CID: 46736175

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7860847
• LogD (pH = 7.4): 5.806231
• Log P: 5.806494
• Molar Refractivity: 95.6782 cm^3
• Polarizability: 36.295483 Å^3
• Polar Surface Area: 21.26 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false