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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL117080
CHEMBL117080
Compound Name ISOPROPYLAMINE
ChEMBL Synonyms Isopropylamine
Max Phase 0
Trade Names
Molecular Formula C3H9N

Additional synonyms for CHEMBL117080 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)N
Standard InChI InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
Standard InChI Key JJWLVOIRVHMVIS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL117080

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
59.1 59.0735 0.35 0 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
- 10.68 .39 -2.49 0 4 0.43

Structural Alerts

There are no structural alerts for CHEMBL117080

Compound Cross References

ChemSpider ChemSpider:JJWLVOIRVHMVIS-UHFFFAOYSA-N
Wikipedia Isopropylamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL117080



ACToR 75-31-0
Brenda 21455 10864 6977
ChEBI 15739
ChemicalBook CB8854223
eMolecules 478367
EPA CompTox Dashboard DTXSID2025682
FDA SRS P8W26T4MTD
KEGG Ligand C06748
Mcule MCULE-7280647435
MolPort MolPort-001-791-744
Nikkaji J1.451F
NMRShiftDB 10008676
PubChem 6363
PubChem: Thomson Pharma 14842778
SureChEMBL SCHEMBL2909
ZINC ZINC000008220693

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