N-[2-(4-chlorophenoxy)ethyl]-4-phenoxyaniline

• ChemBase ID: 28863
• Molecular Formular: C20H18ClNO2
• Molecular Mass: 339.81542
• Monoisotopic Mass: 339.1026065
• SMILES: O(c1ccc(NCCOc2ccc(Cl)cc2)cc1)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)OCCNc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C20H18ClNO2/c21-16-6-10-18(11-7-16)23-15-14-22-17-8-12-20(13-9-17)24-19-4-2-1-3-5-19/h1-13,22H,14-15H2
• InChIKey: JIFVZGJSRHLBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenoxy)ethyl]-4-phenoxyaniline
• IUPAC Traditional name: N-[2-(4-chlorophenoxy)ethyl]-4-phenoxyaniline
• Synonyms: N-[2-(4-Chlorophenoxy)ethyl]-4-phenoxyaniline

Database IDs

• MDL Number: MFCD03211059
• PubChem SID: 160992170
• PubChem CID: 28308029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1414666
• LogD (pH = 7.4): 5.193697
• Log P: 5.1944056
• Molar Refractivity: 97.8496 cm^3
• Polarizability: 37.607887 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false