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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

Structural Alerts

There are no structural alerts for CHEMBL317634

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 NEUTRAL


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
13.32 8.33 5.42 4.41 1 15 0.83

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
IBM Patent System 62515EB8551DEB152BCD3357BA59AE6E
Nikkaji J400.393D
PubChem 11735949
PubChem: Thomson Pharma 16841934
SureChEMBL SCHEMBL1742173

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