2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid

C14H19Br2NO3 — CID 107742259

IUPAC2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid
SMILESCCCC(Oc1c(Br)cc(CNCC)cc1Br)C(=O)O
InChIInChI=1S/C14H19Br2NO3/c1-3-5-12(14(18)19)20-13-10(15)6-9(7-11(13)16)8-17-4-2/h6-7,12,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyVVHWDWKUQBCZNA-UHFFFAOYSA-N
MW409.12 g/mol
LogP3.95
Rot. Bonds8

About 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid

2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid (PubChem CID 107742259) has the molecular formula C14H19Br2NO3 and a molecular weight of 409.12 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid
PubChem CID107742259
Molecular FormulaC14H19Br2NO3
Molecular Weight409.12 g/mol
Exact Mass406.97
IUPAC Name2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid
SMILESCCCC(Oc1c(Br)cc(CNCC)cc1Br)C(=O)O
InChIInChI=1S/C14H19Br2NO3/c1-3-5-12(14(18)19)20-13-10(15)6-9(7-11(13)16)8-17-4-2/h6-7,12,17H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyVVHWDWKUQBCZNA-UHFFFAOYSA-N
XLogP3.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.12
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid
CID 107739093
2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid
CID 107739980
2-[2,4-dichloro-6-(ethylaminomethyl)phenoxy]pentanoic acid
CID 83037579
2-[2-bromo-4-[(propan-2-ylamino)methyl]phenoxy]pentanoic acid
CID 83038309
3-[2,6-dibromo-4-(propylaminomethyl)phenoxy]butan-2-ol
CID 107742468
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]propanamide
CID 43622339
2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
CID 83038728
2-[2-bromo-6-[(2-methoxyethylamino)methyl]phenoxy]pentanoic acid
CID 83034882
3-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]-2-methylpropanamide
CID 107742264
N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate
CID 107742173
ethyl 2-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]butanoate
CID 64668112

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid?
The IUPAC name of 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid (CID 107742259) is 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid.
What is the SMILES notation for 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid?
The canonical SMILES for 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid is CCCC(Oc1c(Br)cc(CNCC)cc1Br)C(=O)O.
What is the InChIKey of 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid?
The InChIKey is VVHWDWKUQBCZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO3/c1-3-5-12(14(18)19)20-13-10(15)6-9(7-11(13)16)8-17-4-2/h6-7,12,17H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid?
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid has a molecular weight of 409.12 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid is sourced from PubChem (CID 107742259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).