N-[2-(2,4-dimethylphenoxy)ethyl]-4-(2-phenylethoxy)aniline

• ChemBase ID: 29397
• Molecular Formular: C24H27NO2
• Molecular Mass: 361.47668
• Monoisotopic Mass: 361.20417911
• SMILES: c1(c(ccc(c1)C)OCCNc1ccc(cc1)OCCc1ccccc1)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCNc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C24H27NO2/c1-19-8-13-24(20(2)18-19)27-17-15-25-22-9-11-23(12-10-22)26-16-14-21-6-4-3-5-7-21/h3-13,18,25H,14-17H2,1-2H3
• InChIKey: VLIGLNHMRCCAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,4-dimethylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
• IUPAC Traditional name: N-[2-(2,4-dimethylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
• Synonyms: N-[2-(2,4-Dimethylphenoxy)ethyl]-4-(phenethyloxy)-aniline

Database IDs

• MDL Number: MFCD10688001
• PubChem SID: 160992704
• PubChem CID: 28308713

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.8028674
• LogD (pH = 7.4): 5.9697733
• Log P: 5.972379
• Molar Refractivity: 112.7172 cm^3
• Polarizability: 42.872673 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false