2-chloro-N-{[3-(2-phenoxyethoxy)phenyl]methyl}aniline

• ChemBase ID: 29351
• Molecular Formular: C21H20ClNO2
• Molecular Mass: 353.842
• Monoisotopic Mass: 353.11825657
• SMILES: N(c1c(Cl)cccc1)Cc1cc(OCCOc2ccccc2)ccc1
• Canonical SMILES: Clc1ccccc1NCc1cccc(c1)OCCOc1ccccc1
• InChI: InChI=1S/C21H20ClNO2/c22-20-11-4-5-12-21(20)23-16-17-7-6-10-19(15-17)25-14-13-24-18-8-2-1-3-9-18/h1-12,15,23H,13-14,16H2
• InChIKey: DXWNKJMHFYRQJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[3-(2-phenoxyethoxy)phenyl]methyl}aniline
• IUPAC Traditional name: 2-chloro-N-{[3-(2-phenoxyethoxy)phenyl]methyl}aniline
• Synonyms: 2-Chloro-N-[3-(2-phenoxyethoxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10687956
• PubChem SID: 160992658
• PubChem CID: 28308656

CALCULATED PROPERTIES

• Acid pKa: 18.028019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.260162
• LogD (pH = 7.4): 5.2609105
• Log P: 5.26092
• Molar Refractivity: 102.6846 cm^3
• Polarizability: 39.401688 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false