2-ethyl-6-methyl-N-{2-[4-(propan-2-yl)phenoxy]ethyl}aniline

• ChemBase ID: 29206
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: c1(c(cccc1CC)C)NCCOc1ccc(cc1)C(C)C
• Canonical SMILES: CCc1cccc(c1NCCOc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C20H27NO/c1-5-17-8-6-7-16(4)20(17)21-13-14-22-19-11-9-18(10-12-19)15(2)3/h6-12,15,21H,5,13-14H2,1-4H3
• InChIKey: CYXTWPUQVDZHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methyl-N-{2-[4-(propan-2-yl)phenoxy]ethyl}aniline
• IUPAC Traditional name: 2-ethyl-N-[2-(4-isopropylphenoxy)ethyl]-6-methylaniline
• Synonyms: 2-Ethyl-N-[2-(4-isopropylphenoxy)ethyl]-6-methylaniline

Database IDs

• MDL Number: MFCD10687824
• PubChem SID: 160992513
• PubChem CID: 28308474

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7941117
• LogD (pH = 7.4): 5.806336
• Log P: 5.806494
• Molar Refractivity: 95.6782 cm^3
• Polarizability: 36.29362 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false