3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one

C12H22N2O2 — CID 171937786

IUPAC3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one
SMILESCN(C)CCC(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C12H22N2O2/c1-14(2)4-3-12(15)9-5-10-7-16-8-11(6-9)13-10/h9-11,13H,3-8H2,1-2H3
InChIKeyLFHJSEXGAFQCRA-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.27
Rot. Bonds4

About 3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one

3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one (PubChem CID 171937786) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one
PubChem CID171937786
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one
SMILESCN(C)CCC(=O)C1CC2COCC(C1)N2
InChIInChI=1S/C12H22N2O2/c1-14(2)4-3-12(15)9-5-10-7-16-8-11(6-9)13-10/h9-11,13H,3-8H2,1-2H3
InChIKeyLFHJSEXGAFQCRA-UHFFFAOYSA-N
XLogP0.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one?
The IUPAC name of 3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one (CID 171937786) is 3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one is CN(C)CCC(=O)C1CC2COCC(C1)N2.
What is the InChIKey of 3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one?
The InChIKey is LFHJSEXGAFQCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-14(2)4-3-12(15)9-5-10-7-16-8-11(6-9)13-10/h9-11,13H,3-8H2,1-2H3.
What are the key properties of 3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one?
3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propan-1-one is sourced from PubChem (CID 171937786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).