4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid

C12H15BrN2O3 — CID 43375091

IUPAC4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
SMILESCN(C)C(=O)CN(C)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-14(2)11(16)7-15(3)10-6-8(13)4-5-9(10)12(17)18/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyWECCDRUFXFSJMS-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.67
Rot. Bonds4

About 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid

4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid (PubChem CID 43375091) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
PubChem CID43375091
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
SMILESCN(C)C(=O)CN(C)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-14(2)11(16)7-15(3)10-6-8(13)4-5-9(10)12(17)18/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyWECCDRUFXFSJMS-UHFFFAOYSA-N
XLogP1.67
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 61448927
4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 43375083
2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide
CID 43375136
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 113419723
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methoxy-N-methylbenzamide
CID 78988590
4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
CID 55222858
5-bromo-2-[3-(dimethylamino)-3-oxopropoxy]benzoic acid
CID 54879103
4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid
CID 43375097
2-(2-amino-5-bromo-N-propylanilino)-N,N-dimethylacetamide
CID 65343338
2-[ethyl(methyl)amino]-4-methylbenzoic acid
CID 62703009

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid (CID 43375091) is 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid is CN(C)C(=O)CN(C)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid?
The InChIKey is WECCDRUFXFSJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-14(2)11(16)7-15(3)10-6-8(13)4-5-9(10)12(17)18/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid?
4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid has a molecular weight of 315.17 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid is sourced from PubChem (CID 43375091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).