[(2Z)-3-(4-bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-yl]bis(2H3)methylamine

• ChemBase ID: 179582
• Molecular Formular: C16H17BrN2
• Molecular Mass: 317.22358
• Monoisotopic Mass: 316.05751055
• SMILES: c1(ccc(cc1)/C(=C/CN(C)C)/c1cccnc1)Br
• Canonical SMILES: CN(C/C=C(\c1cccnc1)/c1ccc(cc1)Br)C
• InChI: InChI=1S/C16H17BrN2/c1-19(2)11-9-16(14-4-3-10-18-12-14)13-5-7-15(17)8-6-13/h3-10,12H,11H2,1-2H3/b16-9-
• InChIKey: OYPPVKRFBIWMSX-SXGWCWSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2Z)-3-(4-bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-yl]bis(^2H₃)methylamine
• IUPAC Traditional name: [(2Z)-3-(4-bromophenyl)-3-(pyridin-3-yl)prop-2-en-1-yl]bis(^2H₃)methylamine
• Synonyms: (Z)-3-(4-Bromophenyl)-(N,N-dimethyl-d6)-3-(3-pyridinyl)-2-propen-1-amine; Zimelidine-d6; Zimeldine-d6

Database IDs

• PubChem SID: 164235492
• PubChem CID: 45040699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5005663
• LogD (pH = 7.4): 2.2696636
• Log P: 3.508837
• Molar Refractivity: 93.9379 cm^3
• Polarizability: 32.2363 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - Z435002

Serotonin uptake inhibitor. Antidepressant.

REFERENCES

• Brown, D., et al.: Eur. J. Clin Pharmacol., 17, 111 (1980)
• Heel, R.C, Drugs, 24, 169 (1980)