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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1381
CHEMBL1381
Compound Name O-TOLYLAMINE
ChEMBL Synonyms O-Toluidine(1%)
Max Phase 0
Trade Names
Molecular Formula C7H9N

Additional synonyms for CHEMBL1381 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1N
Standard InChI InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
Standard InChI Key RNVCVTLRINQCPJ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1381

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
107.2 107.0735 1.58 0 26.02 NEUTRAL


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
- 4.45 1.38 1.38 1 8 0.5

Structural Alerts

There are 3 structural alerts for CHEMBL1381. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RNVCVTLRINQCPJ-UHFFFAOYSA-N
PubChem SID: 144208454 SID: 144210499 SID: 17388811 SID: 85148689

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1381



ACToR 95-53-4 636-21-5
Brenda 5103 15895 13918 91106
ChEBI 66892
ChemicalBook CB6854698
eMolecules 477371 27524290
EPA CompTox Dashboard DTXSID1026164
FDA SRS B635MZ0ZLU
Human Metabolome Database HMDB0041965
IBM Patent System 0DC75010472308E9D160BF35E4EA7AED
KEGG Ligand C14403
Mcule MCULE-2695214373
MolPort MolPort-000-871-973
Nikkaji J3.953E
NMRShiftDB 20033130
PDBe 51V
PubChem 7242
PubChem: Thomson Pharma 15218780
SureChEMBL SCHEMBL15789
ZINC ZINC000001706910

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