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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL57286
CHEMBL57286
Compound Name ALLYLAMINE
ChEMBL Synonyms Allylamine
Max Phase 0
Trade Names
Molecular Formula C3H7N

Additional synonyms for CHEMBL57286 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCC=C
Standard InChI InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2
Standard InChI Key VVJKKWFAADXIJK-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL57286

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
57.1 57.0578 -0.03 1 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
- 9.53 .07 -2.02 0 4 0.42

Structural Alerts

There are 3 structural alerts for CHEMBL57286. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VVJKKWFAADXIJK-UHFFFAOYSA-N
PubChem SID: 29215308
Wikipedia Allylamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL57286



ACToR 30551-89-4 107-11-9
eMolecules 476228
EPA CompTox Dashboard DTXSID8024440
FDA SRS 48G762T011
IBM Patent System E3C22D0AC628AC1B907B3E31A23DC899 E874CED459B729D9DD17287826E1D897
Mcule MCULE-2424616806
MolPort MolPort-001-779-877
Nikkaji J4.053C
NMRShiftDB 10016941
PDBe AYE
PubChem 7853
PubChem: Thomson Pharma 15016453
SureChEMBL SCHEMBL15197

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