4-methyl-1-(oxolan-3-yl)-1,5-diazocane

C11H22N2O — CID 80716222

IUPAC4-methyl-1-(oxolan-3-yl)-1,5-diazocane
SMILESCC1CCN(C2CCOC2)CCCN1
InChIInChI=1S/C11H22N2O/c1-10-3-7-13(6-2-5-12-10)11-4-8-14-9-11/h10-12H,2-9H2,1H3
InChIKeyKSZUZWGJLSNJPM-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.85
Rot. Bonds1

About 4-methyl-1-(oxolan-3-yl)-1,5-diazocane

4-methyl-1-(oxolan-3-yl)-1,5-diazocane (PubChem CID 80716222) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-methyl-1-(oxolan-3-yl)-1,5-diazocane.

Molecular Properties

Compound Name4-methyl-1-(oxolan-3-yl)-1,5-diazocane
PubChem CID80716222
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name4-methyl-1-(oxolan-3-yl)-1,5-diazocane
SMILESCC1CCN(C2CCOC2)CCCN1
InChIInChI=1S/C11H22N2O/c1-10-3-7-13(6-2-5-12-10)11-4-8-14-9-11/h10-12H,2-9H2,1H3
InChIKeyKSZUZWGJLSNJPM-UHFFFAOYSA-N
XLogP0.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(oxolan-3-yl)-1,5-diazocane?
The IUPAC name of 4-methyl-1-(oxolan-3-yl)-1,5-diazocane (CID 80716222) is 4-methyl-1-(oxolan-3-yl)-1,5-diazocane.
What is the SMILES notation for 4-methyl-1-(oxolan-3-yl)-1,5-diazocane?
The canonical SMILES for 4-methyl-1-(oxolan-3-yl)-1,5-diazocane is CC1CCN(C2CCOC2)CCCN1.
What is the InChIKey of 4-methyl-1-(oxolan-3-yl)-1,5-diazocane?
The InChIKey is KSZUZWGJLSNJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-10-3-7-13(6-2-5-12-10)11-4-8-14-9-11/h10-12H,2-9H2,1H3.
What are the key properties of 4-methyl-1-(oxolan-3-yl)-1,5-diazocane?
4-methyl-1-(oxolan-3-yl)-1,5-diazocane has a molecular weight of 198.31 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(oxolan-3-yl)-1,5-diazocane is sourced from PubChem (CID 80716222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).