ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45763
CHEMBL45763
Compound Name
ChEMBL Synonyms N-Methylphenethylamine | Methyl-Phenethyl-Amine
Max Phase 0
Trade Names
Molecular Formula C9H13N

Additional synonyms for CHEMBL45763 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNCCc1ccccc1
Standard InChI InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
Standard InChI Key SASNBVQSOZSTPD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL45763

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 1.69 3 12.03 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.35 1.85 -.87 1 10 0.67

Structural Alerts

There are no structural alerts for CHEMBL45763

Compound Cross References

ChemSpider ChemSpider:SASNBVQSOZSTPD-UHFFFAOYSA-N
PubChem SID: 14719308
Wikipedia N-Methylphenethylamine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45763



ACToR 589-08-2
BindingDB 50240500
eMolecules 529109
EPA CompTox Dashboard DTXSID10207629
FDA SRS 02N4V81704
IBM Patent System E206628351AAF7ACB342FA55F90319C4
Mcule MCULE-6036180757
MolPort MolPort-000-866-819
Nikkaji J53.745D
NMRShiftDB 20208502
PubChem 11503
PubChem: Thomson Pharma 15242944
SureChEMBL SCHEMBL1878
ZINC ZINC000001706738

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