N-(4-bromophenyl)adamantan-2-amine

• ChemBase ID: 126240
• Molecular Formular: C16H20BrN
• Molecular Mass: 306.2407
• Monoisotopic Mass: 305.07791165
• SMILES: C1C2CC3CC1CC(C2)C3Nc1ccc(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-bromophenyl)adamantan-2-amine
• IUPAC Traditional name: bromantane
• Synonyms: N-(4-Bromophenyl)tricyclo[3.3.1.13,7]decan-2-amine; Bromantan; N-(2-Adamantyl)-N-(4-bromophenyl)amine; Bromantane

Database IDs

• CAS Number: 87913-26-6
• PubChem SID: 162220580
• PubChem CID: 4660557
• Chemspider ID: 3849628
• Wikipedia Title: Bromantane

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: 30.382462 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Legal

DETAILS

Toronto Research Chemicals - 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)