N-[2-(4-tert-butylphenoxy)ethyl]-3,5-dichloroaniline

• ChemBase ID: 28912
• Molecular Formular: C18H21Cl2NO
• Molecular Mass: 338.27144
• Monoisotopic Mass: 337.10001966
• SMILES: C(c1ccc(cc1)OCCNc1cc(cc(c1)Cl)Cl)(C)(C)C
• Canonical SMILES: CC(c1ccc(cc1)OCCNc1cc(Cl)cc(c1)Cl)(C)C
• InChI: InChI=1S/C18H21Cl2NO/c1-18(2,3)13-4-6-17(7-5-13)22-9-8-21-16-11-14(19)10-15(20)12-16/h4-7,10-12,21H,8-9H2,1-3H3
• InChIKey: HDJMRAHVNZHJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-tert-butylphenoxy)ethyl]-3,5-dichloroaniline
• IUPAC Traditional name: N-[2-(4-tert-butylphenoxy)ethyl]-3,5-dichloroaniline
• Synonyms: N-{2-[4-(tert-Butyl)phenoxy]ethyl}-3,5-dichloroaniline

Database IDs

• MDL Number: MFCD10687589
• PubChem SID: 160992219
• PubChem CID: 28308069

CALCULATED PROPERTIES

• Acid pKa: 19.748362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.8413186
• LogD (pH = 7.4): 5.843195
• Log P: 5.8432193
• Molar Refractivity: 95.0795 cm^3
• Polarizability: 36.438396 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false