3-(oxan-4-yl)azepane

C11H21NO — CID 83817283

IUPAC3-(oxan-4-yl)azepane
SMILESC1CCC(C2CCOCC2)CNC1
InChIInChI=1S/C11H21NO/c1-2-6-12-9-11(3-1)10-4-7-13-8-5-10/h10-12H,1-9H2
InChIKeySUVDCNQDCJXNDX-UHFFFAOYSA-N
MW183.29 g/mol
LogP1.80
Rot. Bonds1

About 3-(oxan-4-yl)azepane

3-(oxan-4-yl)azepane (PubChem CID 83817283) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-(oxan-4-yl)azepane.

Molecular Properties

Compound Name3-(oxan-4-yl)azepane
PubChem CID83817283
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-(oxan-4-yl)azepane
SMILESC1CCC(C2CCOCC2)CNC1
InChIInChI=1S/C11H21NO/c1-2-6-12-9-11(3-1)10-4-7-13-8-5-10/h10-12H,1-9H2
InChIKeySUVDCNQDCJXNDX-UHFFFAOYSA-N
XLogP1.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Oxan-4-yl)piperidine
CID 82412654
3-Oxa-9-azaspiro(5.6)dodecane
CID 82412656
1-Oxa-8-azaspiro[5.6]dodecane
CID 139291530
4-Fluoro-4-(oxolan-3-yl)azepane
CID 103983808
4-Fluoro-4-(oxan-4-yl)azepane
CID 103983836
4-Fluoro-4-(oxan-4-ylmethyl)azepane
CID 103983964
3-[3-(2,2,2-Trifluoroethoxy)propyl]azepane
CID 104680631
3-[Fluoro(oxan-3-yl)methyl]piperidine
CID 107138249
4-Fluoro-4-(oxan-3-yl)azepane
CID 107138258
4-Fluoro-4-(5-oxaspiro[3.5]nonan-8-yl)azepane
CID 113361778
4-Fluoro-4-(6-oxaspiro[4.5]decan-9-yl)azepane
CID 113361796
2-[Fluoro(oxan-4-yl)methyl]azepane
CID 115058360

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)azepane?
The IUPAC name of 3-(oxan-4-yl)azepane (CID 83817283) is 3-(oxan-4-yl)azepane.
What is the SMILES notation for 3-(oxan-4-yl)azepane?
The canonical SMILES for 3-(oxan-4-yl)azepane is C1CCC(C2CCOCC2)CNC1.
What is the InChIKey of 3-(oxan-4-yl)azepane?
The InChIKey is SUVDCNQDCJXNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO/c1-2-6-12-9-11(3-1)10-4-7-13-8-5-10/h10-12H,1-9H2.
What are the key properties of 3-(oxan-4-yl)azepane?
3-(oxan-4-yl)azepane has a molecular weight of 183.29 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)azepane is sourced from PubChem (CID 83817283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).