bis(2H3)methyl(2-methyl-3-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)amine

• ChemBase ID: 163130
• Molecular Formular: C21H27N
• Molecular Mass: 293.44578
• Monoisotopic Mass: 293.21434987
• SMILES: C1Cc2c(C(c3c1cccc3)CC(CN(C)C)C)cccc2
• Canonical SMILES: CN(CC(CC1c2ccccc2CCc2c1cccc2)C)C
• InChI: InChI=1S/C21H27N/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16,21H,12-15H2,1-3H3
• InChIKey: ALELTFCQZDXAMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(^2H₃)methyl(2-methyl-3-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)amine
• IUPAC Traditional name: bis(^2H₃)methyl(2-methyl-3-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}propyl)amine
• Synonyms: 10,11-Dihydro-N,N,β-trimethyl-5H-dibenzo[a,d]cycloheptene-5-propanamine-d6; 10,11-Dihydro-N,N,β-trimethyl-5H-dibenzo[a,d]cycloheptene-5-propylamine-d6; Butriptylene-d6; Butriptyline-d6

Database IDs

• PubChem SID: 162257265
• PubChem CID: 46780922

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9809247
• LogD (pH = 7.4): 2.886312
• Log P: 5.441354
• Molar Refractivity: 95.9531 cm^3
• Polarizability: 37.176727 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Oil
• Boiling Point: 180-185°C

DETAILS

Toronto Research Chemicals - B690052

Antidepressant.

REFERENCES

• Voith, H., et al.: Arch. Int. Pharmacodyn. Ther., 182, 318 (1968)
• Cameron, et al.: Arzneim.-Forsch., 24, 93 (1968)