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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3186956
CHEMBL3186956
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H11N

Additional synonyms for CHEMBL3186956 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC(C)N
Standard InChI InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3
Standard InChI Key BHRZNVHARXXAHW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3186956

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
73.1 73.0891 0.74 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
- 10.74 .9 -2 0 5 0.49

Structural Alerts

There are no structural alerts for CHEMBL3186956

Compound Cross References

ChemSpider ChemSpider:BHRZNVHARXXAHW-UHFFFAOYSA-N
PubChem SID: 144211638

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3186956



ACToR 13952-84-6 513-49-5 13250-12-9
Brenda 109579 214497 214493 145702 175986 125334
ChEBI 74526
ChemicalBook CB6853095
eMolecules 487318
EPA CompTox Dashboard DTXSID4022284
Human Metabolome Database HMDB0032179
KEGG Ligand C18706
Mcule MCULE-8165681721
MolPort MolPort-001-768-854
Nikkaji J8.464F
NMRShiftDB 20096838
PubChem 24874
PubChem: Thomson Pharma 15170351
SureChEMBL SCHEMBL37230

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