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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13530
CHEMBL13530
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17NO2

Additional synonyms for CHEMBL13530 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(C2CC2N)c(OC)cc1C
Standard InChI InChI=1S/C12H17NO2/c1-7-4-12(15-3)9(6-11(7)14-2)8-5-10(8)13/ ...
Download InChI
Standard InChI Key HYVPPECPQRBJEQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL13530

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
207.3 207.1259 1.65 3 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
- 8.19 2.15 1.3 1 15 0.82

Structural Alerts

There are no structural alerts for CHEMBL13530

Compound Cross References

ChemSpider ChemSpider:HYVPPECPQRBJEQ-UHFFFAOYSA-N
Wikipedia 4-Methyl-2,5-methoxyphenylcyclopropylamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13530



PubChem 3017965

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