N-[4-bromo(2H4)phenyl](2-2H)adamantan-2-amine

• ChemBase ID: 162713
• Molecular Formular: C16H20BrN
• Molecular Mass: 306.2407
• Monoisotopic Mass: 305.07791165
• SMILES: C12CC3CC(C1)C(C(C3)C2)Nc1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C16H20BrN/c17-14-1-3-15(4-2-14)18-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16,18H,5-9H2
• InChIKey: LWJALJDRFBXHKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-bromo(^2H₄)phenyl](2-^2H)adamantan-2-amine
• IUPAC Traditional name: N-[4-bromo(^2H₄)phenyl](2-^2H)adamantan-2-amine
• Synonyms: N-(4-Bromophenyl-d5)tricyclo[3.3.1.13,7]decan-2-amine; Bromantan-d5; N-(2-Adamantyl)-N-(4-bromophenyl-d5)amine; Bromantane-d5

Database IDs

• PubChem SID: 162256848
• PubChem CID: 71314202

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2802424
• LogD (pH = 7.4): 4.3889995
• Log P: 4.390579
• Molar Refractivity: 79.3248 cm^3
• Polarizability: 30.39935 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B678452

Labelled Bromantane (B678450). Bromantane is an adamantane derivative used as an anxiolytic agent.

REFERENCES

• Reznikov, A., et al.: Endokrinologie, 73, 11 (1979)
• Grekhova, T., et al.: Bull. Eksp. Biol. Med., 119, 302 (1979)