2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide

C13H18Br2N2O3 — CID 107744887

IUPAC2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1c(Br)cc(CNCCOC)cc1Br
InChIInChI=1S/C13H18Br2N2O3/c1-16-12(18)8-20-13-10(14)5-9(6-11(13)15)7-17-3-4-19-2/h5-6,17H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyYSGLHSBERQBLBJ-UHFFFAOYSA-N
MW410.11 g/mol
LogP2.07
Rot. Bonds8

About 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide

2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide (PubChem CID 107744887) has the molecular formula C13H18Br2N2O3 and a molecular weight of 410.11 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
PubChem CID107744887
Molecular FormulaC13H18Br2N2O3
Molecular Weight410.11 g/mol
Exact Mass407.97
IUPAC Name2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1c(Br)cc(CNCCOC)cc1Br
InChIInChI=1S/C13H18Br2N2O3/c1-16-12(18)8-20-13-10(14)5-9(6-11(13)15)7-17-3-4-19-2/h5-6,17H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyYSGLHSBERQBLBJ-UHFFFAOYSA-N
XLogP2.07
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.11
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
CID 107744239
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744687
2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 55147795
2-[2-bromo-6-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 55218721
3-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylpropanamide
CID 63061667
2-[2-bromo-6-methoxy-4-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 43622304
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]acetonitrile
CID 107744697
N-[[3,5-dibromo-4-(2,2-difluoroethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744660
N-[[3,5-dibromo-4-(2-propoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107744907
2-[2-bromo-4-[(tert-butylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 63056313
N-butyl-2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetamide
CID 107742106
2-[2-fluoro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide
CID 112610886

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide (CID 107744887) is 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide is CNC(=O)COc1c(Br)cc(CNCCOC)cc1Br.
What is the InChIKey of 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide?
The InChIKey is YSGLHSBERQBLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O3/c1-16-12(18)8-20-13-10(14)5-9(6-11(13)15)7-17-3-4-19-2/h5-6,17H,3-4,7-8H2,1-2H3,(H,16,18).
What are the key properties of 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide?
2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide has a molecular weight of 410.11 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 107744887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).