3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane

C13H26N2O — CID 64871665

IUPAC3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane
SMILESCC1(C)CN(CC2CCOCC2)CCCN1
InChIInChI=1S/C13H26N2O/c1-13(2)11-15(7-3-6-14-13)10-12-4-8-16-9-5-12/h12,14H,3-11H2,1-2H3
InChIKeyPBKUOCUUISJFMK-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.49
Rot. Bonds2

About 3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane

3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane (PubChem CID 64871665) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane
PubChem CID64871665
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane
SMILESCC1(C)CN(CC2CCOCC2)CCCN1
InChIInChI=1S/C13H26N2O/c1-13(2)11-15(7-3-6-14-13)10-12-4-8-16-9-5-12/h12,14H,3-11H2,1-2H3
InChIKeyPBKUOCUUISJFMK-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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Related Compounds

3,3-dimethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-1,4-diazepane
CID 64944982
4-[2-(3,3-dimethyl-1,4-diazepan-1-yl)ethyl]morpholine
CID 82243835
6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane
CID 115100731
1-(1,4-dioxan-2-ylmethyl)-3,3-dimethyl-1,4-diazepane
CID 64944195
3-cyclopropyl-3-methyl-1-(oxan-4-ylmethyl)piperazine
CID 64832698
3,3-dimethyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)-1,4-diazepane
CID 102901662
3,3-dimethyl-1-(oxolan-2-ylmethyl)piperazine
CID 64834436
3,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]-1,4-diazepane
CID 64943274
3-methyl-1-(oxan-4-ylmethyl)-3-phenylpiperazine
CID 64833278
3,3-dimethyl-1-(oxan-4-ylmethyl)piperidin-4-amine
CID 120774849
3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane
CID 63712685
1-(2,2-dimethylpropyl)-3,3-dimethyl-1,4-diazepane
CID 64943217

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane?
The IUPAC name of 3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane (CID 64871665) is 3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane?
The canonical SMILES for 3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane is CC1(C)CN(CC2CCOCC2)CCCN1.
What is the InChIKey of 3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane?
The InChIKey is PBKUOCUUISJFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-13(2)11-15(7-3-6-14-13)10-12-4-8-16-9-5-12/h12,14H,3-11H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane?
3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane 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 3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 64871665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).