4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane

C16H22BrClN2 — CID 107617374

IUPAC4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
SMILESCC1CNC2(CCCCC2)CN1c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H22BrClN2/c1-12-10-19-16(7-3-2-4-8-16)11-20(12)13-5-6-14(17)15(18)9-13/h5-6,9,12,19H,2-4,7-8,10-11H2,1H3
InChIKeySYQOLCGNCPGNKG-UHFFFAOYSA-N
MW357.72 g/mol
LogP4.60
Rot. Bonds1

About 4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane

4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane (PubChem CID 107617374) has the molecular formula C16H22BrClN2 and a molecular weight of 357.72 g/mol. Its IUPAC name is 4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
PubChem CID107617374
Molecular FormulaC16H22BrClN2
Molecular Weight357.72 g/mol
Exact Mass356.07
IUPAC Name4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane
SMILESCC1CNC2(CCCCC2)CN1c1ccc(Br)c(Cl)c1
InChIInChI=1S/C16H22BrClN2/c1-12-10-19-16(7-3-2-4-8-16)11-20(12)13-5-6-14(17)15(18)9-13/h5-6,9,12,19H,2-4,7-8,10-11H2,1H3
InChIKeySYQOLCGNCPGNKG-UHFFFAOYSA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane (CID 107617374) is 4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane is CC1CNC2(CCCCC2)CN1c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane?
The InChIKey is SYQOLCGNCPGNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrClN2/c1-12-10-19-16(7-3-2-4-8-16)11-20(12)13-5-6-14(17)15(18)9-13/h5-6,9,12,19H,2-4,7-8,10-11H2,1H3.
What are the key properties of 4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane?
4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane has a molecular weight of 357.72 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-chlorophenyl)-3-methyl-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 107617374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).