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(E)-2-(p-Bromophenyl)-3-(dimethylaminomethyl)bicyclo(2.2.2)octane, hydrochloride

PubChem CID
50915
Structure
(E)-2-(p-Bromophenyl)-3-(dimethylaminomethyl)bicyclo(2.2.2)octane, hydrochloride_small.png
(E)-2-(p-Bromophenyl)-3-(dimethylaminomethyl)bicyclo(2.2.2)octane, hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 69850-52-8
  • (E)-2-(p-Bromophenyl)-3-(dimethylaminomethyl)bicyclo(2.2.2)octane, hydrochloride
  • Bicyclo(2.2.2)octane-2-methylamine, 3-(p-bromophenyl)-N,N-dimethyl-, hydrochloride, (E)-
Molecular Weight
358.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(E)-2-(p-Bromophenyl)-3-(dimethylaminomethyl)bicyclo(2.2.2)octane, hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R)-3-(4-bromophenyl)-2-bicyclo[2.2.2]octanyl]methyl-dimethylazanium;chloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C17H24BrN.ClH/c1-19(2)11-16-12-3-5-13(6-4-12)17(16)14-7-9-15(18)10-8-14;/h7-10,12-13,16-17H,3-6,11H2,1-2H3;1H/t12?,13?,16-,17?;/m1./s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

KFTYDFNDLOUPAV-YXRIWLDLSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C[NH+](C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)Br)CC2.[Cl-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C17H25BrClN
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

69850-52-8

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
358.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
357.08589 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
357.08589 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
4.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
288
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Classification

7.1 ChemIDplus

8 Information Sources

  1. ChemIDplus
    Bicyclo(2.2.2)octane-2-methylamine, 3-(p-bromophenyl)-N,N-dimethyl-, hydrochloride, (E)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0069850528
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. PubChem
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