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

• ChemBase ID: 29481
• Molecular Formular: C17H19Cl2NO2
• Molecular Mass: 340.24426
• Monoisotopic Mass: 339.07928421
• SMILES: c1(c(cc(cc1)Cl)Cl)OC(CNc1cc(OCC)ccc1)C
• Canonical SMILES: CCOc1cccc(c1)NCC(Oc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C17H19Cl2NO2/c1-3-21-15-6-4-5-14(10-15)20-11-12(2)22-17-8-7-13(18)9-16(17)19/h4-10,12,20H,3,11H2,1-2H3
• InChIKey: DVHBIVZMQPBTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10688081
• PubChem SID: 160992788
• PubChem CID: 46736307

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9065847
• LogD (pH = 7.4): 4.913782
• Log P: 4.9138746
• Molar Refractivity: 92.0442 cm^3
• Polarizability: 35.379715 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