3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane

C13H26N2O — CID 63712685

IUPAC3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane
SMILESCC1CNCCCN(CC2CCOCC2)C1
InChIInChI=1S/C13H26N2O/c1-12-9-14-5-2-6-15(10-12)11-13-3-7-16-8-4-13/h12-14H,2-11H2,1H3
InChIKeyKEADGEPAJMNRST-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.34
Rot. Bonds2

About 3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane

3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane (PubChem CID 63712685) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane.

Molecular Properties

Compound Name3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane
PubChem CID63712685
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane
SMILESCC1CNCCCN(CC2CCOCC2)C1
InChIInChI=1S/C13H26N2O/c1-12-9-14-5-2-6-15(10-12)11-13-3-7-16-8-4-13/h12-14H,2-11H2,1H3
InChIKeyKEADGEPAJMNRST-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-methyl-1-[(3-methylcyclopentyl)methyl]-1,5-diazocane
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(3S)-3-methyl-1-[[(3S)-piperidin-3-yl]methyl]piperidine
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3-[(3-methylpiperidin-1-yl)methyl]azepane
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3-[[3-(oxan-4-yl)pyrrolidin-1-yl]methyl]piperidine
CID 120849762
(3S)-3-methyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
CID 86323532
3-methyl-1-(oxolan-3-ylmethyl)piperidine
CID 77147821
6-methyl-4-(piperidin-4-ylmethyl)-1,4-oxazepane
CID 120848898
3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane
CID 64871665
[1-(oxan-4-ylmethyl)piperidin-3-yl]methanol
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CID 64951574

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane?
The IUPAC name of 3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane (CID 63712685) is 3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane.
What is the SMILES notation for 3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane?
The canonical SMILES for 3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane is CC1CNCCCN(CC2CCOCC2)C1.
What is the InChIKey of 3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane?
The InChIKey is KEADGEPAJMNRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-12-9-14-5-2-6-15(10-12)11-13-3-7-16-8-4-13/h12-14H,2-11H2,1H3.
What are the key properties of 3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane?
3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane has a molecular weight of 226.36 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane is sourced from PubChem (CID 63712685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).