4-butoxy-N-[2-(2,4-dichlorophenoxy)ethyl]aniline

• ChemBase ID: 29281
• Molecular Formular: C18H21Cl2NO2
• Molecular Mass: 354.27084
• Monoisotopic Mass: 353.09493428
• SMILES: c1(cc(ccc1OCCNc1ccc(cc1)OCCCC)Cl)Cl
• Canonical SMILES: CCCCOc1ccc(cc1)NCCOc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C18H21Cl2NO2/c1-2-3-11-22-16-7-5-15(6-8-16)21-10-12-23-18-9-4-14(19)13-17(18)20/h4-9,13,21H,2-3,10-12H2,1H3
• InChIKey: ZAWBVUJWMYPBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butoxy-N-[2-(2,4-dichlorophenoxy)ethyl]aniline
• IUPAC Traditional name: 4-butoxy-N-[2-(2,4-dichlorophenoxy)ethyl]aniline
• Synonyms: 4-Butoxy-N-[2-(2,4-dichlorophenoxy)ethyl]aniline

Database IDs

• MDL Number: MFCD10687888
• PubChem SID: 160992588
• PubChem CID: 28308580

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2944183
• LogD (pH = 7.4): 5.4617763
• Log P: 5.4643908
• Molar Refractivity: 96.7504 cm^3
• Polarizability: 37.216396 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