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[(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol

PubChem CID
54652575
Structure
[(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol_small.png
[(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol_3D_Structure.png
Molecular Formula
Synonyms
  • CHEBI:131034
  • BRD-K98062050-001-01-5
  • Q27224820
  • [(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
Molecular Weight
314.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2011-12-20
  • Modify:
    2025-02-01
Description
[(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol is an aminoquinoline.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C18H19ClN2O/c19-14-7-3-1-5-12(14)10-21-16-9-20-15-8-4-2-6-13(15)18(16)17(21)11-22/h1-8,16-18,20,22H,9-11H2/t16-,17-,18+/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

KPOCFUKXMSWGQF-KURKYZTESA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1[C@@H]2[C@@H]([C@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C18H19ClN2O
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 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
314.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
314.1185909 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
314.1185909 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
35.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
393
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.09.13)

5 Biological Test Results

5.1 BioAssay Results

6 Classification

6.1 ChEBI Ontology

6.2 MolGenie Organic Chemistry Ontology

7 Information Sources

  1. ChEBI
    [(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:131034
  2. Wikidata
    [(1S,2aS,8bS)-2-[(2-chlorophenyl)methyl]-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-1-yl]methanol
    https://www.wikidata.org/wiki/Q27224820
  3. PubChem
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS