3-(2-ethoxyethoxy)-N-octylaniline

• ChemBase ID: 29609
• Molecular Formular: C18H31NO2
• Molecular Mass: 293.44424
• Monoisotopic Mass: 293.23547924
• SMILES: c1c(NCCCCCCCC)cccc1OCCOCC
• Canonical SMILES: CCCCCCCCNc1cccc(c1)OCCOCC
• InChI: InChI=1S/C18H31NO2/c1-3-5-6-7-8-9-13-19-17-11-10-12-18(16-17)21-15-14-20-4-2/h10-12,16,19H,3-9,13-15H2,1-2H3
• InChIKey: JAPAELSRJPHWRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyethoxy)-N-octylaniline
• IUPAC Traditional name: 3-(2-ethoxyethoxy)-N-octylaniline
• Synonyms: 3-(2-Ethoxyethoxy)-N-octylaniline

Database IDs

• MDL Number: MFCD10688204
• PubChem SID: 160992916
• PubChem CID: 46736330

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6649146
• LogD (pH = 7.4): 4.699894
• Log P: 4.700359
• Molar Refractivity: 90.7847 cm^3
• Polarizability: 34.949577 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false