3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane

C14H28N2O — CID 55133433

IUPAC3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane
SMILESCC1CNC(C)CCN(CC2CCCOC2)C1
InChIInChI=1S/C14H28N2O/c1-12-8-15-13(2)5-6-16(9-12)10-14-4-3-7-17-11-14/h12-15H,3-11H2,1-2H3
InChIKeyIIMXKKUVFQYJSK-UHFFFAOYSA-N
MW240.39 g/mol
LogP1.73
Rot. Bonds2

About 3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane

3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane (PubChem CID 55133433) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is 3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane.

Molecular Properties

Compound Name3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane
PubChem CID55133433
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane
SMILESCC1CNC(C)CCN(CC2CCCOC2)C1
InChIInChI=1S/C14H28N2O/c1-12-8-15-13(2)5-6-16(9-12)10-14-4-3-7-17-11-14/h12-15H,3-11H2,1-2H3
InChIKeyIIMXKKUVFQYJSK-UHFFFAOYSA-N
XLogP1.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane?
The IUPAC name of 3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane (CID 55133433) is 3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane.
What is the SMILES notation for 3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane?
The canonical SMILES for 3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane is CC1CNC(C)CCN(CC2CCCOC2)C1.
What is the InChIKey of 3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane?
The InChIKey is IIMXKKUVFQYJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O/c1-12-8-15-13(2)5-6-16(9-12)10-14-4-3-7-17-11-14/h12-15H,3-11H2,1-2H3.
What are the key properties of 3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane?
3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane has a molecular weight of 240.39 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-(oxan-3-ylmethyl)-1,5-diazocane is sourced from PubChem (CID 55133433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).