(2H3)methyl(3-{tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-1-yl}(1,1-2H2)propyl)amine hydrochloride

• ChemBase ID: 172549
• Molecular Formular: C20H24ClN
• Molecular Mass: 313.86426
• Monoisotopic Mass: 313.15972745
• SMILES: c1ccc2c(c1)C1(c3c(C2CC1)cccc3)CCCNC.Cl
• Canonical SMILES: CNCCCC12CCC(c3c1cccc3)c1c2cccc1.Cl
• InChI: InChI=1S/C20H23N.ClH/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20;/h2-5,7-10,15,21H,6,11-14H2,1H3;1H
• InChIKey: NZDMFGKECODQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl(3-{tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6,9(14),10,12-hexaen-1-yl}(1,1-^2H₂)propyl)amine hydrochloride
• IUPAC Traditional name: (^2H₃)methyl(3-{tetracyclo[6.6.2.0^2,^7.0^9,^1^4]hexadeca-2,4,6,9(14),10,12-hexaen-1-yl}(1,1-^2H₂)propyl)amine hydrochloride
• Synonyms: N-Methyl-9,10-ethanoanthracene-9(10H)-propanamine-d5 Hydrochloride; N-Methyl-9,10-ethanoanthracene-9(10H)-propylamine-d5 Hydrochloride; Ba-34276-d5; Deprilept-d5; Ludiomil-d5; Psymion-d5; Maprotiline-d5 Hydrochloride

Database IDs

• PubChem SID: 164228459
• PubChem CID: 71749906

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1368963
• LogD (pH = 7.4): 1.4832375
• Log P: 4.3721046
• Molar Refractivity: 99.3017 cm^3
• Polarizability: 34.660328 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 239-240°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M188002

Labelled Maprotiline (M188000), an antidepressant.

REFERENCES

• Pinder, R.M., et al.: Drugs, 13, 321 (1977)
• Suh, SK., et al.: Anal. Profiles Drug Subs., 15, 393 (1977)
• Berjukow, S., et al.: J. Biol. Chem., 274, 6154 (1977)
• Zahradnikova, A., et al.: J. Pharmacol. Exp Ther., 322, 638 (1977)