3-chloro-N-[2-(4-chlorophenoxy)ethyl]-2-methylaniline

• ChemBase ID: 28958
• Molecular Formular: C15H15Cl2NO
• Molecular Mass: 296.1917
• Monoisotopic Mass: 295.05306947
• SMILES: c1(c(NCCOc2ccc(Cl)cc2)cccc1Cl)C
• Canonical SMILES: Clc1ccc(cc1)OCCNc1cccc(c1C)Cl
• InChI: InChI=1S/C15H15Cl2NO/c1-11-14(17)3-2-4-15(11)18-9-10-19-13-7-5-12(16)6-8-13/h2-8,18H,9-10H2,1H3
• InChIKey: SRKOXJHEEDDIAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(4-chlorophenoxy)ethyl]-2-methylaniline
• IUPAC Traditional name: 3-chloro-N-[2-(4-chlorophenoxy)ethyl]-2-methylaniline
• Synonyms: 3-Chloro-N-[2-(4-chlorophenoxy)ethyl]-2-methylaniline

Database IDs

• MDL Number: MFCD03211066
• PubChem SID: 160992265
• PubChem CID: 28308121

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8052053
• LogD (pH = 7.4): 4.8115034
• Log P: 4.8115845
• Molar Refractivity: 81.4548 cm^3
• Polarizability: 30.909506 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false