N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine

C15H19Br2NO3 — CID 103411779

IUPACN-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCOc1cc(NC2CCC3(CC2)OCCO3)c(Br)cc1Br
InChIInChI=1S/C15H19Br2NO3/c1-19-14-9-13(11(16)8-12(14)17)18-10-2-4-15(5-3-10)20-6-7-21-15/h8-10,18H,2-7H2,1H3
InChIKeyDDNCEYYUPFFZAA-UHFFFAOYSA-N
MW421.13 g/mol
LogP4.32
Rot. Bonds3

About N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine

N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 103411779) has the molecular formula C15H19Br2NO3 and a molecular weight of 421.13 g/mol. Its IUPAC name is N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound NameN-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID103411779
Molecular FormulaC15H19Br2NO3
Molecular Weight421.13 g/mol
Exact Mass418.97
IUPAC NameN-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
SMILESCOc1cc(NC2CCC3(CC2)OCCO3)c(Br)cc1Br
InChIInChI=1S/C15H19Br2NO3/c1-19-14-9-13(11(16)8-12(14)17)18-10-2-4-15(5-3-10)20-6-7-21-15/h8-10,18H,2-7H2,1H3
InChIKeyDDNCEYYUPFFZAA-UHFFFAOYSA-N
XLogP4.32
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.13
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromo-3-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 82857353
N-(2,4-dibromo-5-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 103411345
N-(2,4-dibromo-5-methoxyphenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 103413368
N-(2,4-dibromo-5-methoxyphenyl)-1-propylpiperidin-4-amine
CID 103411071
N-(3-bromo-4-methylphenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 63332921
2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 103411527
2-(2,4-dibromo-5-methoxyanilino)cycloheptan-1-ol
CID 103412767
3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one
CID 103412782
2-chloro-N-(2,4-dibromo-5-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 103411369
2,4-dibromo-5-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 103412212
N-[2-(1-methoxyethenyl)thiophen-3-yl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 123890947
N-[1-(2-methoxyphenyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine
CID 43202101

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine (CID 103411779) is N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine is COc1cc(NC2CCC3(CC2)OCCO3)c(Br)cc1Br.
What is the InChIKey of N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is DDNCEYYUPFFZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO3/c1-19-14-9-13(11(16)8-12(14)17)18-10-2-4-15(5-3-10)20-6-7-21-15/h8-10,18H,2-7H2,1H3.
What are the key properties of N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine?
N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 421.13 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dibromo-5-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 103411779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).