N-(3-methylphenyl)-1-(2-phenylethyl)piperidin-4-amine

• ChemBase ID: 105138
• Molecular Formular: C20H26N2
• Molecular Mass: 294.43384
• Monoisotopic Mass: 294.20959884
• SMILES: Cc1cc(NC2CCN(CC2)CCc2ccccc2)ccc1
• Canonical SMILES: Cc1cccc(c1)NC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H26N2/c1-17-6-5-9-20(16-17)21-19-11-14-22(15-12-19)13-10-18-7-3-2-4-8-18/h2-9,16,19,21H,10-15H2,1H3
• InChIKey: DSWKXTYRMTZUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-1-(2-phenylethyl)piperidin-4-amine
• IUPAC Traditional name: N-(3-methylphenyl)-1-(2-phenylethyl)piperidin-4-amine
• Synonyms: DESPROPIONYL-3-METHYLFENTANYL

Database IDs

• PubChem SID: 162105860
• PubChem CID: 13431739

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7161506
• LogD (pH = 7.4): 2.22395
• Log P: 3.9993858
• Molar Refractivity: 96.1117 cm^3
• Polarizability: 36.524353 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02158905

Purity: 99%
Urinary metabolite of 3-methylfentanyl.

REFERENCES

• Hammargren, W.R. and Henderson, G.L., J. Anal. Toxicol. , 12 : 183 (1988).