N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine

C15H19Br2NO2 — CID 103413368

IUPACN-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine
SMILESCOc1cc(NC2CCOC3(CCC3)C2)c(Br)cc1Br
InChIInChI=1S/C15H19Br2NO2/c1-19-14-8-13(11(16)7-12(14)17)18-10-3-6-20-15(9-10)4-2-5-15/h7-8,10,18H,2-6,9H2,1H3
InChIKeyAOCXMRMXTKEKNG-UHFFFAOYSA-N
MW405.13 g/mol
LogP4.73
Rot. Bonds3

About N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine

N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine (PubChem CID 103413368) has the molecular formula C15H19Br2NO2 and a molecular weight of 405.13 g/mol. Its IUPAC name is N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine.

Molecular Properties

Compound NameN-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine
PubChem CID103413368
Molecular FormulaC15H19Br2NO2
Molecular Weight405.13 g/mol
Exact Mass402.98
IUPAC NameN-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine
SMILESCOc1cc(NC2CCOC3(CCC3)C2)c(Br)cc1Br
InChIInChI=1S/C15H19Br2NO2/c1-19-14-8-13(11(16)7-12(14)17)18-10-3-6-20-15(9-10)4-2-5-15/h7-8,10,18H,2-6,9H2,1H3
InChIKeyAOCXMRMXTKEKNG-UHFFFAOYSA-N
XLogP4.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.13
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluoro-2-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79895813
N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 103411779
N-(2,4-dimethoxyphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79901606
N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79895723
N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 103411345
N-(3,5-dimethoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79898455
N-(2-bromo-4-chlorophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 81270688
N-(4-bromo-2-fluorophenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897853
N-(3-chloro-4-methoxyphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79898004
N-(2-bromo-4-methylphenyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79898446
N-(5-fluoro-2-methylphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79898100
N-(3-bromo-4-methylphenyl)-6-oxaspiro[4.5]decan-9-amine
CID 79903117

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine?
The IUPAC name of N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine (CID 103413368) is N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine.
What is the SMILES notation for N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine?
The canonical SMILES for N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine is COc1cc(NC2CCOC3(CCC3)C2)c(Br)cc1Br.
What is the InChIKey of N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine?
The InChIKey is AOCXMRMXTKEKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO2/c1-19-14-8-13(11(16)7-12(14)17)18-10-3-6-20-15(9-10)4-2-5-15/h7-8,10,18H,2-6,9H2,1H3.
What are the key properties of N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine?
N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine has a molecular weight of 405.13 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine is sourced from PubChem (CID 103413368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).