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

C13H17BrN2O3 — CID 61448927

IUPAC4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
SMILESCCN(CC(=O)N(C)C)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-4-16(8-12(17)15(2)3)11-7-9(14)5-6-10(11)13(18)19/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyKAPYVAPZKVEKRH-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.06
Rot. Bonds5

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

4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid (PubChem CID 61448927) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
PubChem CID61448927
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
SMILESCCN(CC(=O)N(C)C)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-4-16(8-12(17)15(2)3)11-7-9(14)5-6-10(11)13(18)19/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyKAPYVAPZKVEKRH-UHFFFAOYSA-N
XLogP2.06
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 43375091
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 104500358
2-(2-amino-5-bromo-N-propylanilino)-N,N-dimethylacetamide
CID 65343338
4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 43375083
4-bromo-2-[ethyl(oxolan-2-ylmethyl)amino]benzoic acid
CID 61434621
2-(2-carbamothioyl-5-chloro-N-ethylanilino)-N,N-dimethylacetamide
CID 55181567
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
CID 55222858
2-(diethylamino)-4-ethylbenzoic acid
CID 70604217
2-[(3-bromo-4-pyridinyl)-ethylamino]-N,N-dimethylacetamide
CID 104778072
2-[5-bromo-2-(hydroxymethyl)-N-methylanilino]-N,N-dimethylacetamide
CID 43375136
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-2-methoxy-N-methylbenzamide
CID 78988590

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid (CID 61448927) is 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid is CCN(CC(=O)N(C)C)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid?
The InChIKey is KAPYVAPZKVEKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-4-16(8-12(17)15(2)3)11-7-9(14)5-6-10(11)13(18)19/h5-7H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid?
4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.06, 5 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]-ethylamino]benzoic acid is sourced from PubChem (CID 61448927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).