An official website of the United States government

2-(Aminomethyl)-4-((7-chloroquinolin-4-yl)amino)phenol

PubChem CID
181536
Structure
2-(Aminomethyl)-4-((7-chloroquinolin-4-yl)amino)phenol_small.png
2-(Aminomethyl)-4-((7-chloroquinolin-4-yl)amino)phenol_3D_Structure.png
Molecular Formula
Synonyms
  • 37672-04-1
  • 2-(Aminomethyl)-4-((7-chloroquinolin-4-yl)amino)phenol
  • 2-(aminomethyl)-4-[(7-chloroquinolin-4-yl)amino]phenol
  • Phenol, 2-(aminomethyl)-4-((7-chloro-4-quinolinyl)amino)-
  • 2-(Aminomethyl)-4-((7-chloroquinolin-4-yl)amino)phenol Hydrochloride Salt
Molecular Weight
299.75 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-(Aminomethyl)-4-((7-chloroquinolin-4-yl)amino)phenol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(aminomethyl)-4-[(7-chloroquinolin-4-yl)amino]phenol
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C16H14ClN3O/c17-11-1-3-13-14(5-6-19-15(13)8-11)20-12-2-4-16(21)10(7-12)9-18/h1-8,21H,9,18H2,(H,19,20)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

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

2.1.4 SMILES

C1=CC(=C(C=C1NC2=C3C=CC(=CC3=NC=C2)Cl)CN)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H14ClN3O
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

37672-04-1

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Nikkaji Number

2.3.5 PharmGKB ID

2.3.6 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
299.75 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3
Property Value
1.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
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
299.0825398 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
299.0825398 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
71.2 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
343
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Literature

6.1 Chemical Co-Occurrences in Literature

7 Interactions and Pathways

7.1 Protein Bound 3D Structures

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChemIDplus

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. ChemIDplus
    Phenol, 2-(aminomethyl)-4-((7-chloro-4-quinolinyl)amino)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0037672041
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    Phenol, 2-(aminomethyl)-4-((7-chloro-4-quinolinyl)amino)-
    https://comptox.epa.gov/dashboard/DTXSID00191088
  4. Japan Chemical Substance Dictionary (Nikkaji)
  5. PharmGKB
    LICENSE
    PharmGKB data are subject to the Creative Commons Attribution-ShareALike 4.0 license (https://creativecommons.org/licenses/by-sa/4.0/).
    https://www.pharmgkb.org/page/policies
  6. Wikidata
    Phenol, 2-(aminomethyl)-4-((7-chloro-4-quinolinyl)amino)-
    https://www.wikidata.org/wiki/Q83063572
  7. PubChem
  8. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS