ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3114414
CHEMBL3114414
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H18ClN

Additional synonyms for CHEMBL3114414 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cl.CCc1cccc(CC)c1CN
Standard InChI InChI=1S/C11H17N.ClH/c1-3-9-6-5-7-10(4-2)11(9)8-12;/h5-7H,3- ...
Download InChI
Standard InChI Key MSNXGYCWUSAKGM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3114414

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
163.3 163.1361 2.82 3 26.02 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.38 3.31 1.35 1 12 0.73

Structural Alerts

There are no structural alerts for CHEMBL3114414

Compound Cross References

ChemSpider ChemSpider:MSNXGYCWUSAKGM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3114414



MolPort MolPort-035-749-236
PubChem 19835676
SureChEMBL SCHEMBL10351311

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