3-ethoxy-N-[2-(3-methylphenoxy)ethyl]aniline

• ChemBase ID: 29480
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c1c(NCCOc2cc(ccc2)C)cccc1OCC
• Canonical SMILES: CCOc1cccc(c1)NCCOc1cccc(c1)C
• InChI: InChI=1S/C17H21NO2/c1-3-19-17-9-5-7-15(13-17)18-10-11-20-16-8-4-6-14(2)12-16/h4-9,12-13,18H,3,10-11H2,1-2H3
• InChIKey: KPEZDGFMEKKMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-N-[2-(3-methylphenoxy)ethyl]aniline
• IUPAC Traditional name: 3-ethoxy-N-[2-(3-methylphenoxy)ethyl]aniline
• Synonyms: 3-Ethoxy-N-[2-(3-methylphenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD10688080
• PubChem SID: 160992787
• PubChem CID: 28308811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7956722
• LogD (pH = 7.4): 3.8025434
• Log P: 3.8026316
• Molar Refractivity: 83.057 cm^3
• Polarizability: 31.560726 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false