N-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline

• ChemBase ID: 29539
• Molecular Formular: C25H29NO2
• Molecular Mass: 375.50326
• Monoisotopic Mass: 375.21982917
• SMILES: c1(c(cccc1C)C)OCCNc1c(OCCCc2ccccc2)cccc1
• Canonical SMILES: Cc1cccc(c1OCCNc1ccccc1OCCCc1ccccc1)C
• InChI: InChI=1S/C25H29NO2/c1-20-10-8-11-21(2)25(20)28-19-17-26-23-15-6-7-16-24(23)27-18-9-14-22-12-4-3-5-13-22/h3-8,10-13,15-16,26H,9,14,17-19H2,1-2H3
• InChIKey: UIQZDYYKQXTJIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
• Synonyms: N-[2-(2,6-Dimethylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline

Database IDs

• MDL Number: MFCD10688134
• PubChem SID: 160992846
• PubChem CID: 28308880

CALCULATED PROPERTIES

• Acid pKa: 19.221916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.3767962
• LogD (pH = 7.4): 6.4164186
• Log P: 6.416948
• Molar Refractivity: 117.3182 cm^3
• Polarizability: 44.724144 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false