ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

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

Structural Alerts

There are no structural alerts for CHEMBL45591

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

Compound Cross References

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

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45591



ACToR 103-83-3 28262-13-7
DSSTox DTXSID8021854
eMolecules 480100
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

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