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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3183414
CHEMBL3183414
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H12N2

Additional synonyms for CHEMBL3183414 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CN2CCN1CC2
Standard InChI InChI=1S/C6H12N2/c1-2-8-5-3-7(1)4-6-8/h1-6H2
Standard InChI Key IMNIMPAHZVJRPE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3183414

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
112.2 112.1 -0.38 0 6.48 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.19 -.22 -1.07 0 8 0.42

Structural Alerts

There are no structural alerts for CHEMBL3183414

Compound Cross References

ChemSpider ChemSpider:IMNIMPAHZVJRPE-UHFFFAOYSA-N
PubChem SID: 144208521 SID: 144213225

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3183414



ACToR 101484-19-9 280-57-9
Brenda 108867
ChemicalBook CB9164730
eMolecules 495156
EPA CompTox Dashboard DTXSID0022016
FDA SRS X8M57R0JS5
Guide to Pharmacology 2577
IBM Patent System 9D8C9EAAEC67DE62E3D9E080565198F9 F39F92F23A278FAC2DA5F49EF90C4660 E72A377F7DBF0DD61B66320AAB7475CB A112FF9C8141BD33C863E7414449F356 85295803E6A6B58F683D5C8C4D150760
Mcule MCULE-6883393619
MolPort MolPort-000-006-539
Nikkaji J5.451H
NMRShiftDB 10019663
PubChem 9237
PubChem: Thomson Pharma 15146452
SureChEMBL SCHEMBL14938
ZINC ZINC000019230107

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