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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL47696
CHEMBL47696
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H17NO

Additional synonyms for CHEMBL47696 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC(C)N)ccc1C
Standard InChI InChI=1S/C11H17NO/c1-8-4-5-10(6-9(2)12)7-11(8)13-3/h4-5,7,9H ...
Download InChI
Standard InChI Key XDXMRSBXBOXSQW-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL47696

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
179.3 179.131 2.1 3 35.25 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.01 2.35 -.14 1 13 0.77

Structural Alerts

There are no structural alerts for CHEMBL47696

Compound Cross References

ChemSpider ChemSpider:XDXMRSBXBOXSQW-UHFFFAOYSA-N
Wikipedia 3-Methoxy-4-methylamphetamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL47696



ACToR 87179-33-7
IBM Patent System 524BAC6E06090292A177AA63879CB23F
Nikkaji J409.974E
PubChem 91253
SureChEMBL SCHEMBL2559132

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