ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL58521
CHEMBL58521
Compound Name
ChEMBL Synonyms P-Tolylamine
Max Phase 0
Trade Names
Molecular Formula C7H9N

Additional synonyms for CHEMBL58521 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(N)cc1
Standard InChI InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
Standard InChI Key RZXMPPFPUUCRFN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL58521

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
- 5.04 1.53 1.53 1 8 0.5

Structural Alerts

There are 4 structural alerts for CHEMBL58521. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RZXMPPFPUUCRFN-UHFFFAOYSA-N
PubChem SID: 144209340 SID: 144210488

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL58521



ACToR 25640-74-8 106-49-0 26915-12-8 540-23-8
BindingDB 50008562
Brenda 9059 38013 123916 50921 91731
ChEBI 37825
ChemicalBook CB8381150
eMolecules 484435
EPA CompTox Dashboard DTXSID6021872
FDA SRS I1D0KL7I4U
IBM Patent System 167BC8D8B2E4FE696D39CCF5DD4CF228
Mcule MCULE-1635792225
MolPort MolPort-000-871-539
Nikkaji J3.612I
NMRShiftDB 20035463
PDBe 4MN
PubChem 7813
PubChem: Thomson Pharma 14867181
SureChEMBL SCHEMBL11887
ZINC ZINC000004774057

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