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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL451372
CHEMBL451372
Compound Name
ChEMBL Synonyms 2-(2-Methylphenyl)Ethylamine
Max Phase 0
Trade Names
Molecular Formula C9H13N

Additional synonyms for CHEMBL451372 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1CCN
Standard InChI InChI=1S/C9H13N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6-7,10H2,1H3
Standard InChI Key OWOUKRYOZIZVFK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL451372

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
135.2 135.1048 1.74 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
- 9.91 1.89 -.52 1 10 0.66

Structural Alerts

There are no structural alerts for CHEMBL451372

Compound Cross References

ChemSpider ChemSpider:OWOUKRYOZIZVFK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL451372



BindingDB 50262757
eMolecules 716810
EPA CompTox Dashboard DTXSID60366371
IBM Patent System B90A353963E6CBA92ADAE5A0FF097AB8
Mcule MCULE-1633992467
MolPort MolPort-000-157-391
Nikkaji J28.382G
PubChem 2063868
PubChem: Thomson Pharma 15090911
SureChEMBL SCHEMBL143303
ZINC ZINC000002574338

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