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

• ChemBase ID: 29548
• Molecular Formular: C30H31NO2
• Molecular Mass: 437.57264
• Monoisotopic Mass: 437.23547924
• SMILES: N(c1c(OCCCc2ccccc2)cccc1)Cc1ccc(cc1)OCCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCCOc1ccccc1NCc1ccc(cc1)OCCc1ccccc1
• InChI: InChI=1S/C30H31NO2/c1-3-10-25(11-4-1)14-9-22-33-30-16-8-7-15-29(30)31-24-27-17-19-28(20-18-27)32-23-21-26-12-5-2-6-13-26/h1-8,10-13,15-20,31H,9,14,21-24H2
• InChIKey: KWCKOYNONSQQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-phenylethoxy)phenyl]methyl}-2-(3-phenylpropoxy)aniline
• IUPAC Traditional name: N-{[4-(2-phenylethoxy)phenyl]methyl}-2-(3-phenylpropoxy)aniline
• Synonyms: N-[4-(Phenethyloxy)benzyl]-2-(3-phenylpropoxy)-aniline

Database IDs

• MDL Number: MFCD10688143
• PubChem SID: 160992855
• PubChem CID: 28308889

CALCULATED PROPERTIES

• Acid pKa: 19.01914
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.3022656
• LogD (pH = 7.4): 7.325685
• Log P: 7.3259916
• Molar Refractivity: 137.127 cm^3
• Polarizability: 52.584877 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false