ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL522
CHEMBL522
Compound Name BENZYLAMINE
ChEMBL Synonyms Benzylamine | Benzyl-Ammonium Chloride | Aminotoluene
Max Phase 0
Trade Names
Molecular Formula C7H9N

Additional synonyms for CHEMBL522 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCc1ccccc1
Standard InChI InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
Standard InChI Key WGQKYBSKWIADBV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database

Alternate Forms of Compound in ChEMBL


CHEMBL522

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 0.94 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
- 9.06 1.37 -.29 1 8 0.57

Structural Alerts

There are no structural alerts for CHEMBL522

Compound Cross References

ChemSpider ChemSpider:WGQKYBSKWIADBV-UHFFFAOYSA-N
PubChem SID: 144211250 SID: 29217787
Wikipedia Benzylamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL522



ACToR 100-46-9
BindingDB 10999
Brenda 146907 154217 529
ChEBI 40538
DrugBank DB02464
eMolecules 480615
EPA CompTox Dashboard DTXSID5021839
FDA SRS A1O31ROR09
Human Metabolome Database HMDB0033871
IBM Patent System 857974CA8249D482B2A2C114E831BBDE
KEGG Ligand C15562
LINCS LSM-3700
Mcule MCULE-6894874255
Metabolights MTBLC40538
MolPort MolPort-000-871-513
Nikkaji J4.008H
NMRShiftDB 10005704
PDBe ABN
PubChem 7504
PubChem: Thomson Pharma 15170501
SureChEMBL SCHEMBL373
ZINC ZINC000006096244

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