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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL104083
CHEMBL104083
Compound Name
ChEMBL Synonyms 2-Methylamino-Ethanol
Max Phase 0
Trade Names
Molecular Formula C3H9NO

Additional synonyms for CHEMBL104083 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCCO
Standard InChI InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3
Standard InChI Key OPKOKAMJFNKNAS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL104083

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
75.1 75.0684 -0.76 2 32.26 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.7 -1.06 -3.38 0 5 0.45

Structural Alerts

There are no structural alerts for CHEMBL104083

Compound Cross References

ChemSpider ChemSpider:OPKOKAMJFNKNAS-UHFFFAOYSA-N
PubChem SID: 144211330
Wikipedia N-Methylethanolamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL104083



ACToR 109-83-1
BindingDB 50147120
Brenda 15870 56885 6563 19936 94069 43056 94086
ChEBI 21763
eMolecules 483993
EPA CompTox Dashboard DTXSID5025603
FDA SRS ZMQ4G4V497
Mcule MCULE-7934732981
MolPort MolPort-000-872-084
Nikkaji J1.187H
NMRShiftDB 10008669
PubChem 8016
PubChem: Thomson Pharma 14940417
SureChEMBL SCHEMBL15225
ZINC ZINC000001691361

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