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N-(4-methoxybenzyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]amine

PubChem CID
2989597
Structure
N-(4-methoxybenzyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]amine_small.png
N-(4-methoxybenzyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]amine_3D_Structure.png
Molecular Formula
Synonyms
  • 155639-31-9
  • N-(4-methoxybenzyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]amine
  • [2-(5-methoxy-1H-indol-3-yl)ethyl][(4-methoxyphenyl)methyl]amine
  • CHEMBL417957
  • 2-(5-Methoxy-1H-indol-3-yl)-N-(4-methoxybenzyl)ethanamine
Molecular Weight
310.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-07-29
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(4-methoxybenzyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]amine.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(5-methoxy-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C19H22N2O2/c1-22-16-5-3-14(4-6-16)12-20-10-9-15-13-21-19-8-7-17(23-2)11-18(15)19/h3-8,11,13,20-21H,9-10,12H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

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

2.1.4 SMILES

COC1=CC=C(C=C1)CNCCC2=CNC3=C2C=C(C=C3)OC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C19H22N2O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Nikkaji Number

2.3.3 Pharos Ligand ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
310.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
2.5
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
310.168127949 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
310.168127949 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
46.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
344
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
1
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 Mass Spectrometry

4.1.1 GC-MS

1 of 2
Source of Spectrum
IY-1-4616-1
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Thumbnail
Thumbnail
2 of 2
Technique
GC/MS
Source of Spectrum
DigiLab GmbH (C) 2024
Copyright
Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved.
Thumbnail
Thumbnail

6 Chemical Vendors

7 Literature

7.1 Springer Nature References

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChEMBL Target Tree

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. Japan Chemical Substance Dictionary (Nikkaji)
  3. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    (4-Methoxy-benzyl)-[2-(5-methoxy-1H-indol-3-yl)-ethyl]-amine
    https://pharos.nih.gov/ligands/6PNH2K99QM4J
  4. SpectraBase
    1H-Indole-3-ethanamine, 5-methoxy-N-[(4-methoxyphenyl)methyl]-
    https://spectrabase.com/spectrum/IHMtM77i9OR
    N2-(4-Methoxybenzyl)-5-methoxytryptamine
    https://spectrabase.com/spectrum/GVtlDvObCim
  5. Springer Nature
  6. PubChem
  7. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS