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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

Structural Alerts

There are no structural alerts for CHEMBL47696

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

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
IBM Patents WO2007016190A2 US20070027208
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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