2-ethyl-6-methyl-N-[2-(4-methylphenoxy)butyl]aniline

• ChemBase ID: 29211
• Molecular Formular: C20H27NO
• Molecular Mass: 297.43448
• Monoisotopic Mass: 297.20926449
• SMILES: N(c1c(cccc1CC)C)CC(Oc1ccc(cc1)C)CC
• Canonical SMILES: CCC(Oc1ccc(cc1)C)CNc1c(C)cccc1CC
• InChI: InChI=1S/C20H27NO/c1-5-17-9-7-8-16(4)20(17)21-14-18(6-2)22-19-12-10-15(3)11-13-19/h7-13,18,21H,5-6,14H2,1-4H3
• InChIKey: UZHQIZJZRPBQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methyl-N-[2-(4-methylphenoxy)butyl]aniline
• IUPAC Traditional name: 2-ethyl-6-methyl-N-[2-(4-methylphenoxy)butyl]aniline
• Synonyms: 2-Ethyl-6-methyl-N-[2-(4-methylphenoxy)butyl]-aniline

Database IDs

• MDL Number: MFCD10687829
• PubChem SID: 160992518
• PubChem CID: 46736244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.0000877
• LogD (pH = 7.4): 6.013826
• Log P: 6.0140038
• Molar Refractivity: 95.4714 cm^3
• Polarizability: 36.295147 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