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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL170771
CHEMBL170771
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H22N2

Additional synonyms for CHEMBL170771 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCCCc1nc2ccccc2[nH]1
Standard InChI InChI=1S/C15H22N2/c1-2-3-4-5-6-7-12-15-16-13-10-8-9-11-14(13 ...
Download InChI
Standard InChI Key IRMWQHINYNTMNS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL170771

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
230.4 230.1783 4.47 7 28.68 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.99 5.81 5.82 5.8 2 17 0.7

Structural Alerts

There are 6 structural alerts for CHEMBL170771. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IRMWQHINYNTMNS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL170771



BindingDB 50404938
eMolecules 1168164
EPA CompTox Dashboard DTXSID80364859
IBM Patent System FB6297EF7316B451D17C15D90407EF22
Mcule MCULE-6391985552
MolPort MolPort-001-916-394
Nikkaji J873.048B
PubChem 1713139
SureChEMBL SCHEMBL2951078
ZINC ZINC000043442951

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