N-{[4-(2-phenylethoxy)phenyl]methyl}-3-(propan-2-yloxy)aniline

• ChemBase ID: 28724
• Molecular Formular: C24H27NO2
• Molecular Mass: 361.47668
• Monoisotopic Mass: 361.20417911
• SMILES: c1c(OC(C)C)cccc1NCc1ccc(cc1)OCCc1ccccc1
• Canonical SMILES: CC(Oc1cccc(c1)NCc1ccc(cc1)OCCc1ccccc1)C
• InChI: InChI=1S/C24H27NO2/c1-19(2)27-24-10-6-9-22(17-24)25-18-21-11-13-23(14-12-21)26-16-15-20-7-4-3-5-8-20/h3-14,17,19,25H,15-16,18H2,1-2H3
• InChIKey: HZXMMOXMYQTOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-phenylethoxy)phenyl]methyl}-3-(propan-2-yloxy)aniline
• IUPAC Traditional name: 3-isopropoxy-N-{[4-(2-phenylethoxy)phenyl]methyl}aniline
• Synonyms: 3-Isopropoxy-N-[4-(phenethyloxy)benzyl]aniline

Database IDs

• MDL Number: MFCD10687443
• PubChem SID: 160992031
• PubChem CID: 28307815

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.637677
• LogD (pH = 7.4): 5.641621
• Log P: 5.6416717
• Molar Refractivity: 112.3258 cm^3
• Polarizability: 43.028183 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