N-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-ethoxyethoxy)aniline

• ChemBase ID: 29601
• Molecular Formular: C20H27NO3
• Molecular Mass: 329.43328
• Monoisotopic Mass: 329.19909373
• SMILES: c1(c(cccc1C)C)OCCNc1cc(OCCOCC)ccc1
• Canonical SMILES: CCOCCOc1cccc(c1)NCCOc1c(C)cccc1C
• InChI: InChI=1S/C20H27NO3/c1-4-22-13-14-23-19-10-6-9-18(15-19)21-11-12-24-20-16(2)7-5-8-17(20)3/h5-10,15,21H,4,11-14H2,1-3H3
• InChIKey: KSXXNQXEWPVTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-ethoxyethoxy)aniline
• IUPAC Traditional name: N-[2-(2,6-dimethylphenoxy)ethyl]-3-(2-ethoxyethoxy)aniline
• Synonyms: N-[2-(2,6-Dimethylphenoxy)ethyl]-3-(2-ethoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10688196
• PubChem SID: 160992908
• PubChem CID: 28308950

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2621813
• LogD (pH = 7.4): 4.26899
• Log P: 4.2690773
• Molar Refractivity: 99.1417 cm^3
• Polarizability: 37.69246 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false