N-[2-(4-chlorophenoxy)ethyl]-2,4-dimethylaniline

• ChemBase ID: 28756
• Molecular Formular: C16H18ClNO
• Molecular Mass: 275.77322
• Monoisotopic Mass: 275.10769188
• SMILES: c1(c(ccc(c1)C)NCCOc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)OCCNc1ccc(cc1C)C
• InChI: InChI=1S/C16H18ClNO/c1-12-3-8-16(13(2)11-12)18-9-10-19-15-6-4-14(17)5-7-15/h3-8,11,18H,9-10H2,1-2H3
• InChIKey: BJTMQTHPEUFQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03211054
• PubChem SID: 160992063
• PubChem CID: 28307883

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6767473
• LogD (pH = 7.4): 4.720375
• Log P: 4.720961
• Molar Refractivity: 81.6912 cm^3
• Polarizability: 30.808321 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