N-{2-[2-(butan-2-yl)phenoxy]ethyl}-2,5-dichloroaniline

• ChemBase ID: 29197
• Molecular Formular: C18H21Cl2NO
• Molecular Mass: 338.27144
• Monoisotopic Mass: 337.10001966
• SMILES: c1(cc(ccc1Cl)Cl)NCCOc1c(C(CC)C)cccc1
• Canonical SMILES: CCC(c1ccccc1OCCNc1cc(Cl)ccc1Cl)C
• InChI: InChI=1S/C18H21Cl2NO/c1-3-13(2)15-6-4-5-7-18(15)22-11-10-21-17-12-14(19)8-9-16(17)20/h4-9,12-13,21H,3,10-11H2,1-2H3
• InChIKey: CYZCPHHJIAATOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(butan-2-yl)phenoxy]ethyl}-2,5-dichloroaniline
• IUPAC Traditional name: 2,5-dichloro-N-{2-[2-(sec-butyl)phenoxy]ethyl}aniline
• Synonyms: N-{2-[2-(sec-Butyl)phenoxy]ethyl}-2,5-dichloroaniline

Database IDs

• MDL Number: MFCD10687817
• PubChem SID: 160992504
• PubChem CID: 46736240

CALCULATED PROPERTIES

• Acid pKa: 17.352308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.9873395
• LogD (pH = 7.4): 5.9877357
• Log P: 5.9877405
• Molar Refractivity: 95.2054 cm^3
• Polarizability: 36.437954 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false