8-benzyl-8-azabicyclo[3.2.1]octan-3-amine

• ChemBase ID: 68243
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: C12CC(CC(CC1)N2Cc1ccccc1)N
• Canonical SMILES: NC1CC2CCC(C1)N2Cc1ccccc1
• InChI: InChI=1S/C14H20N2/c15-12-8-13-6-7-14(9-12)16(13)10-11-4-2-1-3-5-11/h1-5,12-14H,6-10,15H2
• InChIKey: TZWXPIKAEAYGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-benzyl-8-azabicyclo[3.2.1]octan-3-amine
• IUPAC Traditional name: 8-benzyl-8-azabicyclo[3.2.1]octan-3-amine
• Synonyms: 8-Benzyl-8-azabicyclo[3.2.1]octan-3-exo-amine; (exo-8-Benzyl-8-azabicyclo[3.2.1]oct-3-yl)amine; (3-exo-8-(Phenylmethyl)-8-azabicyclo[3.2.1]octan-3-amine; Benzyl-8-azabicyclo[3.2.1]octan-3-exo-amine; 8-benzyl-8-azabicyclo[3.2.1]octan-3-amine

Database IDs

• CAS Number: 76272-36-1
• MDL Number: MFCD09750033; MFCD09753144
• PubChem SID: 162033975
• PubChem CID: 12832103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.4241085
• LogD (pH = 7.4): -2.4404387
• Log P: 1.651152
• Molar Refractivity: 66.8639 cm^3
• Polarizability: 26.704157 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Hydrophobicity(logP): 1.496

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - B230760

Intermediate in the preparation of CCR5 receptor antagonists, antibacterial agents and dopamine antagonists

REFERENCES

• Galvez, E., et al.: J. Mol. Struct., 220, 55 (1990)
• Kazmierski, W., et al.: Bioorg. Med. Chem., 11, 2663 (1990)
• Tagat, J., et al.: J. Med. Chem., 47, 2405 (1990)
• Watson, C., et al.: Mol. Pharmacol., 67, 1268 (1990)