N-[2-(2,5-dimethylphenoxy)propyl]-4-phenoxyaniline

• ChemBase ID: 28866
• Molecular Formular: C23H25NO2
• Molecular Mass: 347.4501
• Monoisotopic Mass: 347.18852905
• SMILES: c1(OC(CNc2ccc(Oc3ccccc3)cc2)C)c(ccc(c1)C)C
• Canonical SMILES: CC(Oc1cc(C)ccc1C)CNc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C23H25NO2/c1-17-9-10-18(2)23(15-17)25-19(3)16-24-20-11-13-22(14-12-20)26-21-7-5-4-6-8-21/h4-15,19,24H,16H2,1-3H3
• InChIKey: CSDDKDZWBUHTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,5-dimethylphenoxy)propyl]-4-phenoxyaniline
• IUPAC Traditional name: N-[2-(2,5-dimethylphenoxy)propyl]-4-phenoxyaniline
• Synonyms: N-[2-(2,5-Dimethylphenoxy)propyl]-4-phenoxyaniline

Database IDs

• MDL Number: MFCD10687556
• PubChem SID: 160992173
• PubChem CID: 46736154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.978449
• LogD (pH = 7.4): 6.033036
• Log P: 6.0337787
• Molar Refractivity: 107.546 cm^3
• Polarizability: 41.165527 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