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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45591
CHEMBL45591
Compound Name
ChEMBL Synonyms Benzyl-Dimethyl-Amine | N,N-Dimethylbenzylamine
Max Phase 0
Trade Names
Molecular Formula C9H13N

Additional synonyms for CHEMBL45591 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C)Cc1ccccc1
Standard InChI InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
Standard InChI Key XXBDWLFCJWSEKW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL45591

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 1.9 2 3.24 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 0 1 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.8 1.72 .31 1 10 0.6

Structural Alerts

There are no structural alerts for CHEMBL45591

Compound Cross References

ChemSpider ChemSpider:XXBDWLFCJWSEKW-UHFFFAOYSA-N
PubChem SID: 144207917 SID: 17389614
Wikipedia Dimethylbenzylamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45591



ACToR 103-83-3 28262-13-7
Brenda 136338
eMolecules 480100
EPA CompTox Dashboard DTXSID8021854
FDA SRS TYP7AXQ1YJ
IBM Patent System 19319394D53A5E983E331F35ABA4F964
Mcule MCULE-1078934827
MolPort MolPort-001-790-236
Nikkaji J36.099F
NMRShiftDB 10016944
PubChem 7681
PubChem: Thomson Pharma 15321413 163683388
SureChEMBL SCHEMBL15900
ZINC ZINC000001680865

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