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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL85728
CHEMBL85728
Compound Name 4,4'-METHYLENEDIANILINE
ChEMBL Synonyms 4,4'-Diaminodiphenylmethane
Max Phase 0
Trade Names
Molecular Formula C13H14N2

Additional synonyms for CHEMBL85728 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(Cc2ccc(N)cc2)cc1
Standard InChI InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11 ...
Download InChI
Standard InChI Key YBRVSVVVWCFQMG-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • Open TG-GATEs
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL85728

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
198.3 198.1157 2.31 2 52.04 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.32 1.7 1.69 2 15 0.73

Structural Alerts

There are 4 structural alerts for CHEMBL85728. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YBRVSVVVWCFQMG-UHFFFAOYSA-N
PubChem SID: 144208921 SID: 144210461 SID: 17389506 SID: 26752924 SID: 87334331
Wikipedia 4,4%27-Methylenedianiline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL85728



ACToR 13552-44-8 101-77-9
Brenda 136563
ChEBI 32506
eMolecules 498045
EPA CompTox Dashboard DTXSID6022422
FDA SRS GG5LL7OBZC
Human Metabolome Database HMDB0041808
IBM Patent System 890D338A33E9A0E363919A87570BA031
KEGG Ligand C14288
Mcule MCULE-6272250876
MolPort MolPort-001-765-126
Nikkaji J4.995F
NMRShiftDB 20031231
PubChem 7577
PubChem: Thomson Pharma 15171662
SureChEMBL SCHEMBL28001
ZINC ZINC000019014778

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