N-phenyl-1-(2-phenylethyl)piperidin-4-amine

• ChemBase ID: 160416
• Molecular Formular: C19H24N2
• Molecular Mass: 280.40726
• Monoisotopic Mass: 280.19394878
• SMILES: c1cccc(c1)CCN1CCC(CC1)Nc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCC(CC1)Nc1ccccc1
• InChI: InChI=1S/C19H24N2/c1-3-7-17(8-4-1)11-14-21-15-12-19(13-16-21)20-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2
• InChIKey: ZCMDXDQUYIWEKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1-(2-phenylethyl)piperidin-4-amine
• IUPAC Traditional name: N-phenyl-1-(2-phenylethyl)piperidin-4-amine
• Synonyms: N-[1-(2-Phenylethyl)-4-piperidinyl]aniline; Depropionylfentanyl; N-Phenyl-1-(2-phenylethyl)-4-piperidinamine; TBC-5487; 4-Aminophenyl-1-phenethylpiperidine (Fentanyl Impurity)

Database IDs

• CAS Number: 21409-26-7
• PubChem SID: 162254551
• PubChem CID: 88890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21040198
• LogD (pH = 7.4): 1.7266122
• Log P: 3.4859643
• Molar Refractivity: 91.0705 cm^3
• Polarizability: 34.75871 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Pale Yellow Solid
• Melting Point: 94-96°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A625875

A 3H-Fentanyl (F274990) metabolite

REFERENCES

• Labroo, R., et al.: Drug Metab., Disposition, 25, 1072 (1997)