2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane

C17H24BrNO — CID 65117821

IUPAC2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane
SMILESCC1CCC2(CC1)CNC(C)C(c1ccc(Br)cc1)O2
InChIInChI=1S/C17H24BrNO/c1-12-7-9-17(10-8-12)11-19-13(2)16(20-17)14-3-5-15(18)6-4-14/h3-6,12-13,16,19H,7-11H2,1-2H3
InChIKeyJKSIZYHAIHVYPJ-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.45
Rot. Bonds1

About 2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane

2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane (PubChem CID 65117821) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane.

Molecular Properties

Compound Name2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane
PubChem CID65117821
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane
SMILESCC1CCC2(CC1)CNC(C)C(c1ccc(Br)cc1)O2
InChIInChI=1S/C17H24BrNO/c1-12-7-9-17(10-8-12)11-19-13(2)16(20-17)14-3-5-15(18)6-4-14/h3-6,12-13,16,19H,7-11H2,1-2H3
InChIKeyJKSIZYHAIHVYPJ-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane?
The IUPAC name of 2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane (CID 65117821) is 2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane.
What is the SMILES notation for 2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane?
The canonical SMILES for 2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane is CC1CCC2(CC1)CNC(C)C(c1ccc(Br)cc1)O2.
What is the InChIKey of 2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane?
The InChIKey is JKSIZYHAIHVYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-12-7-9-17(10-8-12)11-19-13(2)16(20-17)14-3-5-15(18)6-4-14/h3-6,12-13,16,19H,7-11H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane?
2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane has a molecular weight of 338.29 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3,9-dimethyl-1-oxa-4-azaspiro[5.5]undecane is sourced from PubChem (CID 65117821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).