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1-(4-Chlorophenyl)-2-(dimethylamino)ethanone;hydrochloride

PubChem CID
24197100
Structure
1-(4-Chlorophenyl)-2-(dimethylamino)ethanone;hydrochloride_small.png
1-(4-Chlorophenyl)-2-(dimethylamino)ethanone;hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 2970-49-2
  • NSC 248985
  • DTXSID40638942
  • NSC248985
  • NSC-248985
Molecular Weight
234.12 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2008-02-29
  • Modify:
    2025-01-25

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-(4-Chlorophenyl)-2-(dimethylamino)ethanone;hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Me-Sar-Ph(4-Cl).HCl
Sequence
G

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

1-(4-chlorophenyl)-2-(dimethylamino)ethanone;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C10H12ClNO.ClH/c1-12(2)7-10(13)8-3-5-9(11)6-4-8;/h3-6H,7H2,1-2H3;1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

JXFSRSPGUCFJED-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CN(C)CC(=O)C1=CC=C(C=C1)Cl.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C10H13Cl2NO
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

3.3.2 DSSTox Substance ID

3.3.3 NSC Number

3.3.4 Wikidata

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
234.12 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
233.0374194 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
233.0374194 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
20.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
174
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
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)

6 Chemical Vendors

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChemIDplus

9 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    Ethanone, 1-(4-chlorophenyl)-2-(dimethylamino)-, hydrochloride (1:1)
    https://commonchemistry.cas.org/detail?cas_rn=2970-49-2
  2. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. DTP/NCI
    LICENSE
    Unless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.
    https://www.cancer.gov/policies/copyright-reuse
  4. EPA DSSTox
    1-(4-Chlorophenyl)-2-(dimethylamino)ethan-1-one--hydrogen chloride (1/1)
    https://comptox.epa.gov/dashboard/DTXSID40638942
  5. Wikidata
    1-(4-Chlorophenyl)-2-(dimethylamino)ethan-1-one--hydrogen chloride (1/1)
    https://www.wikidata.org/wiki/Q82548703
  6. PubChem
  7. NCBI
CONTENTS