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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL42003
CHEMBL42003
Compound Name ISOAMYLAMINE
ChEMBL Synonyms 3-Methyl-Butylamine
Max Phase 0
Trade Names
Molecular Formula C5H13N

Additional synonyms for CHEMBL42003 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CCN
Standard InChI InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3
Standard InChI Key BMFVGAAISNGQNM-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL42003

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
87.2 87.1048 0.99 2 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
- 10.72 1.41 -1.49 0 6 0.53

Structural Alerts

There are no structural alerts for CHEMBL42003

Compound Cross References

ChemSpider ChemSpider:BMFVGAAISNGQNM-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL42003



ACToR 107-85-7
BindingDB 50024589
Brenda 95893 20314
ChEBI 43689
eMolecules 480016
EPA CompTox Dashboard DTXSID7059355
FDA SRS LPO0L33SHY
Guide to Pharmacology 5506
Human Metabolome Database HMDB0031659
IBM Patent System E92EE2D54D42F1C366BC5288B2A24E04
KEGG Ligand C02640
Mcule MCULE-3081003576
Metabolights MTBLC43689
MolPort MolPort-001-791-387
Nikkaji J95.661I
NMRShiftDB 20096497
PDBe LEN
PubChem 7894
PubChem: Thomson Pharma 15188714
SureChEMBL SCHEMBL1724
ZINC ZINC000004658584

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