4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid

C13H15Br2NO4 — CID 43092375

IUPAC4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C13H15Br2NO4/c1-16(6-2-3-13(18)19)12(17)8-20-11-5-4-9(14)7-10(11)15/h4-5,7H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyZTHPCXVOOKTEMK-UHFFFAOYSA-N
MW409.07 g/mol
LogP2.91
Rot. Bonds7

About 4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid

4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid (PubChem CID 43092375) has the molecular formula C13H15Br2NO4 and a molecular weight of 409.07 g/mol. Its IUPAC name is 4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid
PubChem CID43092375
Molecular FormulaC13H15Br2NO4
Molecular Weight409.07 g/mol
Exact Mass406.94
IUPAC Name4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)COc1ccc(Br)cc1Br
InChIInChI=1S/C13H15Br2NO4/c1-16(6-2-3-13(18)19)12(17)8-20-11-5-4-9(14)7-10(11)15/h4-5,7H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyZTHPCXVOOKTEMK-UHFFFAOYSA-N
XLogP2.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.07
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dibromophenoxy)-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63940996
N-benzyl-2-(2,4-dibromophenoxy)-N-methylacetamide
CID 2632781
3-[cyclopropyl-[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 60845588
4-[[2-(2-ethoxyphenoxy)acetyl]-methylamino]butanoic acid
CID 43092346
4-[[2-(2-methoxyphenoxy)acetyl]-methylamino]butanoic acid
CID 43240316
4-[[2-(2-fluorophenoxy)acetyl]-methylamino]butanoic acid
CID 43092345
2-(2,4-dibromophenoxy)-N,N-bis(2-hydroxyethyl)acetamide
CID 60655130
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]-methylamino]acetic acid
CID 43239764
methyl 3-[[2-(2-bromo-4-methylphenoxy)acetyl]-methylamino]propanoate
CID 61031824
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
2-(4-bromo-2-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79380862
4-[(4-bromo-2-methoxybenzoyl)-methylamino]butanoic acid
CID 81360925

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid (CID 43092375) is 4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)COc1ccc(Br)cc1Br.
What is the InChIKey of 4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid?
The InChIKey is ZTHPCXVOOKTEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO4/c1-16(6-2-3-13(18)19)12(17)8-20-11-5-4-9(14)7-10(11)15/h4-5,7H,2-3,6,8H2,1H3,(H,18,19).
What are the key properties of 4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid?
4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid has a molecular weight of 409.07 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dibromophenoxy)acetyl]-methylamino]butanoic acid is sourced from PubChem (CID 43092375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).