5-ethyl-1,2,3,4,7,8-hexahydrodiazocine

C8H16N2 — CID 123473461

IUPAC5-ethyl-1,2,3,4,7,8-hexahydrodiazocine
SMILESCCC1=CCCNNCC1
InChIInChI=1S/C8H16N2/c1-2-8-4-3-6-9-10-7-5-8/h4,9-10H,2-3,5-7H2,1H3
InChIKeyMPUBQOLFPIKPFG-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.21
Rot. Bonds1

About 5-ethyl-1,2,3,4,7,8-hexahydrodiazocine

5-ethyl-1,2,3,4,7,8-hexahydrodiazocine (PubChem CID 123473461) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 5-ethyl-1,2,3,4,7,8-hexahydrodiazocine.

Molecular Properties

Compound Name5-ethyl-1,2,3,4,7,8-hexahydrodiazocine
PubChem CID123473461
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name5-ethyl-1,2,3,4,7,8-hexahydrodiazocine
SMILESCCC1=CCCNNCC1
InChIInChI=1S/C8H16N2/c1-2-8-4-3-6-9-10-7-5-8/h4,9-10H,2-3,5-7H2,1H3
InChIKeyMPUBQOLFPIKPFG-UHFFFAOYSA-N
XLogP1.21
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,2,3,4,7,8-hexahydrodiazocine?
The IUPAC name of 5-ethyl-1,2,3,4,7,8-hexahydrodiazocine (CID 123473461) is 5-ethyl-1,2,3,4,7,8-hexahydrodiazocine.
What is the SMILES notation for 5-ethyl-1,2,3,4,7,8-hexahydrodiazocine?
The canonical SMILES for 5-ethyl-1,2,3,4,7,8-hexahydrodiazocine is CCC1=CCCNNCC1.
What is the InChIKey of 5-ethyl-1,2,3,4,7,8-hexahydrodiazocine?
The InChIKey is MPUBQOLFPIKPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-2-8-4-3-6-9-10-7-5-8/h4,9-10H,2-3,5-7H2,1H3.
What are the key properties of 5-ethyl-1,2,3,4,7,8-hexahydrodiazocine?
5-ethyl-1,2,3,4,7,8-hexahydrodiazocine has a molecular weight of 140.23 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,2,3,4,7,8-hexahydrodiazocine is sourced from PubChem (CID 123473461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).