N-[2-(4-methoxyphenoxy)ethyl]-3-propoxyaniline

• ChemBase ID: 29462
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: c1c(NCCOc2ccc(cc2)OC)cccc1OCCC
• Canonical SMILES: CCCOc1cccc(c1)NCCOc1ccc(cc1)OC
• InChI: InChI=1S/C18H23NO3/c1-3-12-21-18-6-4-5-15(14-18)19-11-13-22-17-9-7-16(20-2)8-10-17/h4-10,14,19H,3,11-13H2,1-2H3
• InChIKey: MQSMRRQTQJAQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenoxy)ethyl]-3-propoxyaniline
• IUPAC Traditional name: N-[2-(4-methoxyphenoxy)ethyl]-3-propoxyaniline
• Synonyms: N-[2-(4-Methoxyphenoxy)ethyl]-3-propoxyaniline

Database IDs

• MDL Number: MFCD10688062
• PubChem SID: 160992769
• PubChem CID: 28308789

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6471086
• LogD (pH = 7.4): 3.653973
• Log P: 3.6540613
• Molar Refractivity: 89.003 cm^3
• Polarizability: 34.142117 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false