4-ethoxy-N-[2-(3-methylphenoxy)propyl]aniline

• ChemBase ID: 28842
• Molecular Formular: C18H23NO2
• Molecular Mass: 285.38072
• Monoisotopic Mass: 285.17287898
• SMILES: N(c1ccc(cc1)OCC)CC(Oc1cc(ccc1)C)C
• Canonical SMILES: CCOc1ccc(cc1)NCC(Oc1cccc(c1)C)C
• InChI: InChI=1S/C18H23NO2/c1-4-20-17-10-8-16(9-11-17)19-13-15(3)21-18-7-5-6-14(2)12-18/h5-12,15,19H,4,13H2,1-3H3
• InChIKey: HORLRJDLDORBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-N-[2-(3-methylphenoxy)propyl]aniline
• IUPAC Traditional name: 4-ethoxy-N-[2-(3-methylphenoxy)propyl]aniline
• Synonyms: 4-Ethoxy-N-[2-(3-methylphenoxy)propyl]aniline

Database IDs

• MDL Number: MFCD10687541
• PubChem SID: 160992149
• PubChem CID: 46736149

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0421042
• LogD (pH = 7.4): 4.216459
• Log P: 4.219207
• Molar Refractivity: 87.4758 cm^3
• Polarizability: 33.40455 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