(2H3)methyl({tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-1-ylmethyl})amine hydrochloride

• ChemBase ID: 161238
• Molecular Formular: C18H20ClN
• Molecular Mass: 285.8111
• Monoisotopic Mass: 285.12842733
• SMILES: c1ccc2c(c1)C1(c3c(C2CC1)cccc3)CNC.Cl
• Canonical SMILES: CNCC12CCC(c3c1cccc3)c1c2cccc1.Cl
• InChI: InChI=1S/C18H19N.ClH/c1-19-12-18-11-10-13(14-6-2-4-8-16(14)18)15-7-3-5-9-17(15)18;/h2-9,13,19H,10-12H2,1H3;1H
• InChIKey: NZPJYSIIKYJREH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl({tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6,9(14),10,12-hexaen-1-ylmethyl})amine hydrochloride
• IUPAC Traditional name: (^2H₃)methyl({tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6,9(14),10,12-hexaen-1-ylmethyl})amine hydrochloride
• Synonyms: Ba-30803-d3; Tacitin-d3; Tracitin-d3; Benzoctamine-d3 Hydrochloride; N-(Methyl-d3)-9,10-ethanoanthracene-9(10H)-methanamine Hydrochloride; 9-[(Methyl-d3)aminomethyl]-9,10-dihydro-9,10-ethanoanthracene Hydrochloride

Database IDs

• PubChem SID: 162255373
• PubChem CID: 71313688

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.41807628
• LogD (pH = 7.4): 1.0931358
• Log P: 3.638875
• Molar Refractivity: 89.9457 cm^3
• Polarizability: 30.964754 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B198202

Labelled Benzoctamine (B198200). Anxiolytic.

REFERENCES

• Geisler, L., et al.: Arzneim.-Forsch., 20, 957 (1970)
• Goldenthal, E.I., et al.: Toxicol. Appl. Pharmacol., 18, 185 (1970)