N-[4-(2,4-dichlorophenoxy)butyl]-3-ethoxyaniline

• ChemBase ID: 29482
• Molecular Formular: C18H21Cl2NO2
• Molecular Mass: 354.27084
• Monoisotopic Mass: 353.09493428
• SMILES: c1(cc(ccc1OCCCCNc1cc(OCC)ccc1)Cl)Cl
• Canonical SMILES: CCOc1cccc(c1)NCCCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C18H21Cl2NO2/c1-2-22-16-7-5-6-15(13-16)21-10-3-4-11-23-18-9-8-14(19)12-17(18)20/h5-9,12-13,21H,2-4,10-11H2,1H3
• InChIKey: XBBXDIHIBTYDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,4-dichlorophenoxy)butyl]-3-ethoxyaniline
• IUPAC Traditional name: N-[4-(2,4-dichlorophenoxy)butyl]-3-ethoxyaniline
• Synonyms: N-[4-(2,4-Dichlorophenoxy)butyl]-3-ethoxyaniline

Database IDs

• MDL Number: MFCD10688082
• PubChem SID: 160992789
• PubChem CID: 28308814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0190287
• LogD (pH = 7.4): 5.073876
• Log P: 5.074622
• Molar Refractivity: 97.1354 cm^3
• Polarizability: 37.217667 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false