1-[(3R,5S,7s)-adamantan-1-yl](2H4)ethan-1-amine hydrochloride

• ChemBase ID: 177551
• Molecular Formular: C12H22ClN
• Molecular Mass: 215.76278
• Monoisotopic Mass: 215.14407739
• SMILES: C1C2(C[C@@H]3C[C@@H]1C[C@@H](C2)C3)C(N)C.Cl
• Canonical SMILES: CC(C12C[C@@H]3C[C@@H](C2)C[C@H](C1)C3)N.Cl
• InChI: InChI=1S/C12H21N.ClH/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12;/h8-11H,2-7,13H2,1H3;1H/t8?,9-,10+,11-,12?
• InChIKey: OZBDFBJXRJWNAV-LHRDWUBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,5S,7s)-adamantan-1-yl](^2H₄)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[(3R,5S,7s)-adamantan-1-yl](^2H₄)ethanamine hydrochloride
• Synonyms: α-Methyltricyclo[3.3.1.13,7]decane-1-methanamine-d3 Hydrochloride; Flumadine-d3; Meradane-d3; Roflual-d3; Rimantadine-d4 Hydrochloride

Database IDs

• PubChem SID: 164233461
• PubChem CID: 46782888

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.8055685
• LogD (pH = 7.4): -0.34652156
• Log P: 2.2170057
• Molar Refractivity: 54.5221 cm^3
• Polarizability: 22.19729 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - R517002

Used as an antiviral agent.

REFERENCES

• Hayden, F.G., et al.: Antimicrob. Ag. Chemother., 19, 226 (1981)
• Zlydnikov, D.M., et al.: Rev. Infect. Dis., 3, 408 (1981)