N-[2-(3,5-dimethylphenoxy)ethyl]-4-ethoxyaniline

• ChemBase ID: 28838
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: c1(cc(cc(c1)C)C)OCCNc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NCCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H23NO2/c1-4-20-17-7-5-16(6-8-17)19-9-10-21-18-12-14(2)11-15(3)13-18/h5-8,11-13,19H,4,9-10H2,1-3H3
• InChIKey: CJVHXQZOROVUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethylphenoxy)ethyl]-4-ethoxyaniline
• IUPAC Traditional name: N-[2-(3,5-dimethylphenoxy)ethyl]-4-ethoxyaniline
• Synonyms: N-[2-(3,5-Dimethylphenoxy)ethyl]-4-ethoxyaniline

Database IDs

• MDL Number: MFCD10687538
• PubChem SID: 160992145
• PubChem CID: 28308003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.145674
• LogD (pH = 7.4): 4.313431
• Log P: 4.316053
• Molar Refractivity: 88.0982 cm^3
• Polarizability: 33.325684 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