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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL348588
CHEMBL348588
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H14N2

Additional synonyms for CHEMBL348588 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCCc1c[nH]c2ccccc12
Standard InChI InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8 ...
Download InChI
Standard InChI Key NCIKQJBVUNUXLW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL348588

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
174.2 174.1157 1.98 3 27.82 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.8 2 -.94 2 13 0.73

Structural Alerts

There are no structural alerts for CHEMBL348588

Compound Cross References

ChemSpider ChemSpider:NCIKQJBVUNUXLW-UHFFFAOYSA-N
PubChem SID: 855513
Wikipedia N-Methyltryptamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL348588



BindingDB 30701
Brenda 198785 45317 111543
ChEBI 28136
eMolecules 478418
EPA CompTox Dashboard DTXSID70209846
FDA SRS 6FRL4L3Z7V
Human Metabolome Database HMDB0004370
IBM Patent System 5B5C3BAB0B76D1B96197D42F2E56B498
KEGG Ligand C06213
Mcule MCULE-1530991027
Metabolights MTBLC28136
MolPort MolPort-001-784-409
Nikkaji J213.548E
NMRShiftDB 10017645
PDBe 1HU
PubChem 6088
PubChem: Thomson Pharma 15041912
SureChEMBL SCHEMBL379409
ZINC ZINC000001995685

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