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(-)-2,5-Dimethoxy-4-iodoamphetamine hydrochloride

PubChem CID
11957541
Structure
(-)-2,5-Dimethoxy-4-iodoamphetamine hydrochloride_small.png
(-)-2,5-Dimethoxy-4-iodoamphetamine hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 82864-02-6
  • (-)-2,5-Dimethoxy-4-iodoamphetamine hydrochloride
  • (R)(-)-DOI hydrochloride
  • ( R)-(-)-DOI hydrochloride
  • (2R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine;hydrochloride
Molecular Weight
357.61 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-12-01
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(-)-2,5-Dimethoxy-4-iodoamphetamine hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine;hydrochloride
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C11H16INO2.ClH/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2;/h5-7H,4,13H2,1-3H3;1H/t7-;/m1./s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

QVFDMWGKHUFODK-OGFXRTJISA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C[C@H](CC1=CC(=C(C=C1OC)I)OC)N.Cl
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C11H17ClINO2
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

82864-02-6

2.3.2 UNII

2.3.3 ChEMBL ID

2.3.4 DSSTox Substance ID

2.3.5 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
357.61 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
356.99925 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
356.99925 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
44.5Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
16
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
191
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
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 2010.01.29)

5 Chemical Vendors

6 Literature

6.1 Chemical Co-Occurrences in Literature

6.2 Chemical-Gene Co-Occurrences in Literature

6.3 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 EPA DSSTox Classification

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. EPA DSSTox
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  4. Wikidata
    (-)-2,5-Dimethoxy-4-iodoamphetamine hydrochloride
    https://www.wikidata.org/wiki/Q72467990
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  7. NCBI
CONTENTS