3-methyl-1-(oxan-3-yl)-1,5-diazocane

C12H24N2O — CID 63361265

IUPAC3-methyl-1-(oxan-3-yl)-1,5-diazocane
SMILESCC1CNCCCN(C2CCCOC2)C1
InChIInChI=1S/C12H24N2O/c1-11-8-13-5-3-6-14(9-11)12-4-2-7-15-10-12/h11-13H,2-10H2,1H3
InChIKeyJMKDZEOCJWNTLW-UHFFFAOYSA-N
MW212.34 g/mol
LogP1.10
Rot. Bonds1

About 3-methyl-1-(oxan-3-yl)-1,5-diazocane

3-methyl-1-(oxan-3-yl)-1,5-diazocane (PubChem CID 63361265) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 3-methyl-1-(oxan-3-yl)-1,5-diazocane.

Molecular Properties

Compound Name3-methyl-1-(oxan-3-yl)-1,5-diazocane
PubChem CID63361265
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name3-methyl-1-(oxan-3-yl)-1,5-diazocane
SMILESCC1CNCCCN(C2CCCOC2)C1
InChIInChI=1S/C12H24N2O/c1-11-8-13-5-3-6-14(9-11)12-4-2-7-15-10-12/h11-13H,2-10H2,1H3
InChIKeyJMKDZEOCJWNTLW-UHFFFAOYSA-N
XLogP1.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxan-3-yl)-1,5-diazocane?
The IUPAC name of 3-methyl-1-(oxan-3-yl)-1,5-diazocane (CID 63361265) is 3-methyl-1-(oxan-3-yl)-1,5-diazocane.
What is the SMILES notation for 3-methyl-1-(oxan-3-yl)-1,5-diazocane?
The canonical SMILES for 3-methyl-1-(oxan-3-yl)-1,5-diazocane is CC1CNCCCN(C2CCCOC2)C1.
What is the InChIKey of 3-methyl-1-(oxan-3-yl)-1,5-diazocane?
The InChIKey is JMKDZEOCJWNTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-11-8-13-5-3-6-14(9-11)12-4-2-7-15-10-12/h11-13H,2-10H2,1H3.
What are the key properties of 3-methyl-1-(oxan-3-yl)-1,5-diazocane?
3-methyl-1-(oxan-3-yl)-1,5-diazocane has a molecular weight of 212.34 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxan-3-yl)-1,5-diazocane is sourced from PubChem (CID 63361265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).