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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL26019
CHEMBL26019
Compound Name
ChEMBL Synonyms 2-(3,4-Dimethoxyphenyl)Ethanamine
Max Phase 0
Trade Names
Molecular Formula C10H15NO2

Additional synonyms for CHEMBL26019 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CCN)cc1OC
Standard InChI InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H, ...
Download InChI
Standard InChI Key ANOUKFYBOAKOIR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL26019

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
181.2 181.1103 1.22 4 44.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.74 .89 -1.38 1 13 0.76

Structural Alerts

There are no structural alerts for CHEMBL26019

Compound Cross References

ChemSpider ChemSpider:ANOUKFYBOAKOIR-UHFFFAOYSA-N
PubChem SID: 14719304
Wikipedia 3,4-Dimethoxyphenethylamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL26019



ACToR 120-20-7
Brenda 125692 122955
ChEBI 136995
eMolecules 518583
EPA CompTox Dashboard DTXSID8059506
FDA SRS IQF9T435OP
Human Metabolome Database HMDB0041806
IBM Patent System 4740D491A3DA9DC61D8596A63B8030B9
LINCS LSM-5691
Mcule MCULE-5517861565
Metabolights MTBLC136995
MolPort MolPort-000-871-493
NIH Clinical Collection SAM001246869
Nikkaji J28.381I
NMRShiftDB 20096534
PubChem 8421
PubChem: Thomson Pharma 15195188
SureChEMBL SCHEMBL210639
ZINC ZINC000000388739

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ANOUKFYBOAKOIR-UHFFFAOYSA-N spacer
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