N-[2-(2-tert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline

• ChemBase ID: 29416
• Molecular Formular: C22H31NO2
• Molecular Mass: 341.48704
• Monoisotopic Mass: 341.23547924
• SMILES: c1(C(C)(C)C)c(OCCNc2c(OCC(C)C)cccc2)cccc1
• Canonical SMILES: CC(COc1ccccc1NCCOc1ccccc1C(C)(C)C)C
• InChI: InChI=1S/C22H31NO2/c1-17(2)16-25-21-13-9-7-11-19(21)23-14-15-24-20-12-8-6-10-18(20)22(3,4)5/h6-13,17,23H,14-16H2,1-5H3
• InChIKey: MDIXCDWFVKCLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-tert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline
• IUPAC Traditional name: N-[2-(2-tert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline
• Synonyms: N-{2-[2-(tert-Butyl)phenoxy]ethyl}-2-isobutoxyaniline

Database IDs

• MDL Number: MFCD10688019
• PubChem SID: 160992723
• PubChem CID: 28308733

CALCULATED PROPERTIES

• Acid pKa: 19.21987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6817245
• LogD (pH = 7.4): 5.721234
• Log P: 5.7217617
• Molar Refractivity: 105.6773 cm^3
• Polarizability: 40.787685 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false