1-(5-butoxy-3-pyridinyl)-1,5-diazocane

C15H25N3O — CID 11494630

IUPAC1-(5-butoxy-3-pyridinyl)-1,5-diazocane
SMILESCCCCOc1cncc(N2CCCNCCC2)c1
InChIInChI=1S/C15H25N3O/c1-2-3-10-19-15-11-14(12-17-13-15)18-8-4-6-16-7-5-9-18/h11-13,16H,2-10H2,1H3
InChIKeyZWANOEQKORGSAV-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.45
Rot. Bonds5

About 1-(5-butoxy-3-pyridinyl)-1,5-diazocane

1-(5-butoxy-3-pyridinyl)-1,5-diazocane (PubChem CID 11494630) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-(5-butoxy-3-pyridinyl)-1,5-diazocane.

Molecular Properties

Compound Name1-(5-butoxy-3-pyridinyl)-1,5-diazocane
PubChem CID11494630
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-(5-butoxy-3-pyridinyl)-1,5-diazocane
SMILESCCCCOc1cncc(N2CCCNCCC2)c1
InChIInChI=1S/C15H25N3O/c1-2-3-10-19-15-11-14(12-17-13-15)18-8-4-6-16-7-5-9-18/h11-13,16H,2-10H2,1H3
InChIKeyZWANOEQKORGSAV-UHFFFAOYSA-N
XLogP2.45
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-butoxy-3-pyridinyl)-1,5-diazocane?
The IUPAC name of 1-(5-butoxy-3-pyridinyl)-1,5-diazocane (CID 11494630) is 1-(5-butoxy-3-pyridinyl)-1,5-diazocane.
What is the SMILES notation for 1-(5-butoxy-3-pyridinyl)-1,5-diazocane?
The canonical SMILES for 1-(5-butoxy-3-pyridinyl)-1,5-diazocane is CCCCOc1cncc(N2CCCNCCC2)c1.
What is the InChIKey of 1-(5-butoxy-3-pyridinyl)-1,5-diazocane?
The InChIKey is ZWANOEQKORGSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-2-3-10-19-15-11-14(12-17-13-15)18-8-4-6-16-7-5-9-18/h11-13,16H,2-10H2,1H3.
What are the key properties of 1-(5-butoxy-3-pyridinyl)-1,5-diazocane?
1-(5-butoxy-3-pyridinyl)-1,5-diazocane has a molecular weight of 263.38 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butoxy-3-pyridinyl)-1,5-diazocane is sourced from PubChem (CID 11494630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).