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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL352469
CHEMBL352469
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H14N2O

Additional synonyms for CHEMBL352469 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCN(C)N=O
Standard InChI InChI=1S/C6H14N2O/c1-3-4-5-6-8(2)7-9/h3-6H2,1-2H3
Standard InChI Key KSFCDINBDBFFSI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL352469

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
130.2 130.1106 1.88 5 32.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.54 1.54 0 9 0.32

Structural Alerts

There are 12 structural alerts for CHEMBL352469. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KSFCDINBDBFFSI-UHFFFAOYSA-N
Wikipedia Methyl-n-amylnitrosamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL352469



ACToR 13256-07-0
eMolecules 917922
EPA CompTox Dashboard DTXSID30157617
MolPort MolPort-001-767-903
Nikkaji J34.537G
PubChem 25805
SureChEMBL SCHEMBL4540276
ZINC ZINC000004293785

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