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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL170781
CHEMBL170781
Compound Name
ChEMBL Synonyms N-Methylaniline | Methyl-Phenyl-Amine
Max Phase 0
Trade Names
Molecular Formula C7H9N

Additional synonyms for CHEMBL170781 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNc1ccccc1
Standard InChI InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
Standard InChI Key AFBPFSWMIHJQDM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL170781

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 1.73 1 12.03 NEUTRAL


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
- 4.7 1.71 1.71 1 8 0.58

Structural Alerts

There are no structural alerts for CHEMBL170781

Compound Cross References

ChemSpider ChemSpider:AFBPFSWMIHJQDM-UHFFFAOYSA-N
PubChem SID: 144207496 SID: 17389617 SID: 85148682

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL170781



ACToR 100-61-8
Brenda 44526
ChEBI 15733
ChemicalBook CB2671945
eMolecules 490695
EPA CompTox Dashboard DTXSID9021841
FDA SRS TH45GK410O
IBM Patent System A40E01783F5BF415C639A66A4352F43C
KEGG Ligand C02299
Mcule MCULE-6046773954
MolPort MolPort-001-781-912
Nikkaji J3.591B
NMRShiftDB 10008601
PDBe 1MR
PubChem 7515
PubChem: Thomson Pharma 15237748
Rhea 15733
SureChEMBL SCHEMBL4454
ZINC ZINC000000901343

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