4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane

C13H26N2O — CID 62824730

IUPAC4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane
SMILESCC1CCN(CC2CCOC2)CCC(C)N1
InChIInChI=1S/C13H26N2O/c1-11-3-6-15(7-4-12(2)14-11)9-13-5-8-16-10-13/h11-14H,3-10H2,1-2H3
InChIKeySPDQOXPDCDYGRN-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.49
Rot. Bonds2

About 4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane

4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane (PubChem CID 62824730) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane.

Molecular Properties

Compound Name4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane
PubChem CID62824730
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane
SMILESCC1CCN(CC2CCOC2)CCC(C)N1
InChIInChI=1S/C13H26N2O/c1-11-3-6-15(7-4-12(2)14-11)9-13-5-8-16-10-13/h11-14H,3-10H2,1-2H3
InChIKeySPDQOXPDCDYGRN-UHFFFAOYSA-N
XLogP1.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane?
The IUPAC name of 4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane (CID 62824730) is 4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane.
What is the SMILES notation for 4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane?
The canonical SMILES for 4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane is CC1CCN(CC2CCOC2)CCC(C)N1.
What is the InChIKey of 4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane?
The InChIKey is SPDQOXPDCDYGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-11-3-6-15(7-4-12(2)14-11)9-13-5-8-16-10-13/h11-14H,3-10H2,1-2H3.
What are the key properties of 4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane?
4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane has a molecular weight of 226.36 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-(oxolan-3-ylmethyl)-1,5-diazocane is sourced from PubChem (CID 62824730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).