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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL317634
CHEMBL317634
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H19NO2

Additional synonyms for CHEMBL317634 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(C[C@@H](C)N)c(OC)cc1C
Standard InChI InChI=1S/C12H19NO2/c1-8-5-12(15-4)10(6-9(2)13)7-11(8)14-3/h5 ...
Download InChI
Standard InChI Key NTJQREUGJKIARY-SECBINFHSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL317634

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
209.3 209.1416 2.09 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
- 9.77 2.32 .02 1 15 0.83

Structural Alerts

There are no structural alerts for CHEMBL317634

Compound Cross References

ChemSpider ChemSpider:NTJQREUGJKIARY-SECBINFHSA-N
Wikipedia 2,5-Dimethoxy-4-methylamphetamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL317634



BindingDB 50367392
EPA CompTox Dashboard DTXSID50110007
FDA SRS LX3MC6OB9X
IBM Patent System 62515EB8551DEB152BCD3357BA59AE6E
Nikkaji J400.393D
PubChem 11735949
PubChem: Thomson Pharma 16841934
SureChEMBL SCHEMBL1742173
ZINC ZINC000005765126

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