N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline

• ChemBase ID: 29496
• Molecular Formular: C24H26ClNO3
• Molecular Mass: 411.92114
• Monoisotopic Mass: 411.16012138
• SMILES: c1(c(cc(cc1C)OCCNc1cc(OCCOc2ccccc2)ccc1)C)Cl
• Canonical SMILES: Clc1c(C)cc(cc1C)OCCNc1cccc(c1)OCCOc1ccccc1
• InChI: InChI=1S/C24H26ClNO3/c1-18-15-23(16-19(2)24(18)25)27-12-11-26-20-7-6-10-22(17-20)29-14-13-28-21-8-4-3-5-9-21/h3-10,15-17,26H,11-14H2,1-2H3
• InChIKey: BNJLDFATUWUEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
• IUPAC Traditional name: N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
• Synonyms: N-[2-(4-Chloro-3,5-dimethylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline

Database IDs

• MDL Number: MFCD10688096
• PubChem SID: 160992803
• PubChem CID: 28308830

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.2004433
• LogD (pH = 7.4): 6.207252
• Log P: 6.2073393
• Molar Refractivity: 118.7066 cm^3
• Polarizability: 45.437923 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false