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8-Methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

PubChem CID
23619745
Structure
8-Methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride_small.png
8-Methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 22199-39-9
  • 8-METHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE
  • CC96PGP96C
  • UNII-CC96PGP96C
  • Isoquinoline, 1,2,3,4-tetrahydro-8-methoxy-2-methyl-, hydrochloride (1:1)
Molecular Weight
213.70 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2007-12-12
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
8-Methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

8-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C11H15NO.ClH/c1-12-7-6-9-4-3-5-11(13-2)10(9)8-12;/h3-5H,6-8H2,1-2H3;1H
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

VIRCOQWNWRDAQF-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CN1CCC2=C(C1)C(=CC=C2)OC.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H16ClNO
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

22199-39-9

2.3.2 UNII

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
213.70 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
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
213.0920418 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
213.0920418 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
12.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
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
171
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
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)

4 Spectral Information

4.1 IR Spectra

4.1.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
A. BROSSI, HOFFMANN-LA ROCHE INC., NUTLEY, NEW JERSEY
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 Chemical Co-Occurrences in Patents

7.3 Chemical-Disease Co-Occurrences in Patents

8 Classification

8.1 ChemIDplus

9 Information Sources

  1. ChemIDplus
    8-Methoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0022199399
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. 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
    8-METHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE HYDROCHLORIDE
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/CC96PGP96C
  3. SpectraBase
    8-METHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE, HYDROCHLORIDE
    https://spectrabase.com/spectrum/CibwWNkA5gp
  4. PubChem
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