5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane

C18H26BrN — CID 79433285

IUPAC5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane
SMILESCC1(C)CCC2(CCNCC2c2cccc(Br)c2)CC1
InChIInChI=1S/C18H26BrN/c1-17(2)6-8-18(9-7-17)10-11-20-13-16(18)14-4-3-5-15(19)12-14/h3-5,12,16,20H,6-11,13H2,1-2H3
InChIKeyUHYIKMAKWIPHME-UHFFFAOYSA-N
MW336.32 g/mol
LogP5.11
Rot. Bonds1

About 5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane

5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane (PubChem CID 79433285) has the molecular formula C18H26BrN and a molecular weight of 336.32 g/mol. Its IUPAC name is 5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane
PubChem CID79433285
Molecular FormulaC18H26BrN
Molecular Weight336.32 g/mol
Exact Mass335.12
IUPAC Name5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane
SMILESCC1(C)CCC2(CCNCC2c2cccc(Br)c2)CC1
InChIInChI=1S/C18H26BrN/c1-17(2)6-8-18(9-7-17)10-11-20-13-16(18)14-4-3-5-15(19)12-14/h3-5,12,16,20H,6-11,13H2,1-2H3
InChIKeyUHYIKMAKWIPHME-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.32
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane?
The IUPAC name of 5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane (CID 79433285) is 5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane.
What is the SMILES notation for 5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane?
The canonical SMILES for 5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane is CC1(C)CCC2(CCNCC2c2cccc(Br)c2)CC1.
What is the InChIKey of 5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane?
The InChIKey is UHYIKMAKWIPHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN/c1-17(2)6-8-18(9-7-17)10-11-20-13-16(18)14-4-3-5-15(19)12-14/h3-5,12,16,20H,6-11,13H2,1-2H3.
What are the key properties of 5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane?
5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane has a molecular weight of 336.32 g/mol, XLogP of 5.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-9,9-dimethyl-3-azaspiro[5.5]undecane is sourced from PubChem (CID 79433285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).