6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane

C13H26N2O — CID 115100731

IUPAC6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane
SMILESCC1(C)CNCCN(CC2CCOCC2)C1
InChIInChI=1S/C13H26N2O/c1-13(2)10-14-5-6-15(11-13)9-12-3-7-16-8-4-12/h12,14H,3-11H2,1-2H3
InChIKeyRFODABWBRKVKPE-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.34
Rot. Bonds2

About 6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane

6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane (PubChem CID 115100731) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane
PubChem CID115100731
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane
SMILESCC1(C)CNCCN(CC2CCOCC2)C1
InChIInChI=1S/C13H26N2O/c1-13(2)10-14-5-6-15(11-13)9-12-3-7-16-8-4-12/h12,14H,3-11H2,1-2H3
InChIKeyRFODABWBRKVKPE-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

3,3-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane
CID 64871665
3-cyclopropyl-3-methyl-1-(oxan-4-ylmethyl)piperazine
CID 64832698
3,3-dimethyl-1-(oxan-4-ylmethyl)piperidin-4-amine
CID 120774849
3-methyl-1-(oxan-4-ylmethyl)-3-phenylpiperazine
CID 64833278
2-(oxolan-3-ylmethyl)-2,8-diazaspiro[5.5]undecane
CID 102849336
4-(oxan-4-ylmethyl)morpholine
CID 122244931
7-(oxan-4-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane
CID 131142357
2,2-dimethyl-1-[4-(oxan-4-yl)butyl]piperazine
CID 114191337
N-[(4-methylpiperidin-4-yl)methyl]-4-(oxan-4-ylmethyl)piperazine-1-carboxamide
CID 128826057
6-methyl-1-(oxolan-3-ylmethyl)-1,4-diazepane
CID 62824558
3-methyl-1-(oxan-4-ylmethyl)-1,5-diazocane
CID 63712685
2,2-dimethyl-1-(oxan-4-ylsulfonyl)piperazine
CID 65460955

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane?
The IUPAC name of 6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane (CID 115100731) is 6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane?
The canonical SMILES for 6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane is CC1(C)CNCCN(CC2CCOCC2)C1.
What is the InChIKey of 6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane?
The InChIKey is RFODABWBRKVKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-13(2)10-14-5-6-15(11-13)9-12-3-7-16-8-4-12/h12,14H,3-11H2,1-2H3.
What are the key properties of 6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane?
6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane 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 6,6-dimethyl-1-(oxan-4-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 115100731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).