2-{2-methyl-3-[(2H3)methyl(methyl)amino]propyl}-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbaldehyde

• ChemBase ID: 169434
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: N1(c2c(CCc3c1cccc3)cc(cc2)C=O)CC(CN(C)C)C
• Canonical SMILES: O=Cc1ccc2c(c1)CCc1c(N2CC(CN(C)C)C)cccc1
• InChI: InChI=1S/C21H26N2O/c1-16(13-22(2)3)14-23-20-7-5-4-6-18(20)9-10-19-12-17(15-24)8-11-21(19)23/h4-8,11-12,15-16H,9-10,13-14H2,1-3H3
• InChIKey: YYRCDLPADGLYAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-methyl-3-[(^2H₃)methyl(methyl)amino]propyl}-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbaldehyde
• IUPAC Traditional name: 2-{2-methyl-3-[(^2H₃)methyl(methyl)amino]propyl}-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carbaldehyde
• Synonyms: 5-[3-(Dimethylamino)-2-methylpropyl]-10,11-dihydro-5H-dibenz[b,f]azepine-2-carboxaldehyde-d3; 2-Formyl Trimipramine-d3

Database IDs

• PubChem SID: 162263566
• PubChem CID: 71316963

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4319718
• LogD (pH = 7.4): 3.1316438
• Log P: 4.4703946
• Molar Refractivity: 101.606 cm^3
• Polarizability: 38.363117 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Light Brown Oil

DETAILS

Toronto Research Chemicals - F701152

Used in the preparation of a labelled Trimipramine metabolite.