1-benzyl-N-phenylpiperidin-4-amine

• ChemBase ID: 160709
• Molecular Formular: C18H22N2
• Molecular Mass: 266.38068
• Monoisotopic Mass: 266.17829871
• SMILES: C1CN(CCC1Nc1ccccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H22N2/c1-3-7-16(8-4-1)15-20-13-11-18(12-14-20)19-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2
• InChIKey: FSXGJIFBTBJMHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-phenylpiperidin-4-amine
• IUPAC Traditional name: 1-benzyl-N-phenylpiperidin-4-amine
• Synonyms: 1-Benzyl-4-(phenylamino)piperidine; 1-Benzyl-4-anilinopiperidine; N-Phenyl-1-(phenylmethyl)-4-piperidinamine; NSC 76613; 4-Anilino-1-benzylpiperidine; 1-Benzyl-N-phenyl-4-piperidinamine; 4-Anilino-1-benzylpiperidine; (1-Benzyl-piperidin-4-yl)-phenyl-amine; 4-苯胺-1-苯甲基哌啶

Database IDs

• CAS Number: 1155-56-2
• EC Number: 214-583-6
• MDL Number: MFCD00023738
• PubChem SID: 162254844
• PubChem CID: 70865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.031881556
• LogD (pH = 7.4): 1.661138
• Log P: 3.1973033
• Molar Refractivity: 86.3155 cm^3
• Polarizability: 32.989952 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Orange Liquid
• Hydrophobicity(logP): 3.487

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 98%

DETAILS

Toronto Research Chemicals - A663680

Intermediate in the preparation of Fentanyl derivatives.

REFERENCES

• Rudolf, K., et al.: J. Med. Chem., 48, 5921 (2005)
• Lee, Y., et al.: Bioorg. Med. Chem. Lett., 17, 2161 (2005)
• Vardanyan, R., et al.: Bioorg. Med. Chem., 17, 5044 (2005)