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

C11H13BrN2O3 — CID 43375083

IUPAC4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
SMILESCNC(=O)CN(C)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H13BrN2O3/c1-13-10(15)6-14(2)9-5-7(12)3-4-8(9)11(16)17/h3-5H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJZJKCTSYJOEKND-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.33
Rot. Bonds4

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

4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid (PubChem CID 43375083) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
PubChem CID43375083
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
SMILESCNC(=O)CN(C)c1cc(Br)ccc1C(=O)O
InChIInChI=1S/C11H13BrN2O3/c1-13-10(15)6-14(2)9-5-7(12)3-4-8(9)11(16)17/h3-5H,6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyJZJKCTSYJOEKND-UHFFFAOYSA-N
XLogP1.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 43375091
2-[5-bromo-2-(ethylaminomethyl)-N-methylanilino]-N-methylacetamide
CID 43375159
(E)-3-[5-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114061884
5-bromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 62073672
4-bromo-2-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 61449996
4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 61448927
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
4-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 114845016
4-bromo-2-[3,3-dimethylbutan-2-yl(methyl)amino]benzoic acid
CID 55222858
4-bromo-2-(methylamino)benzoic acid
CID 13384102
2,4-dibromo-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 103882596
2-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]-N-methylacetamide
CID 82969371

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
The IUPAC name of 4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid (CID 43375083) is 4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid is CNC(=O)CN(C)c1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
The InChIKey is JZJKCTSYJOEKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-13-10(15)6-14(2)9-5-7(12)3-4-8(9)11(16)17/h3-5H,6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid has a molecular weight of 301.14 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[methyl-[2-(methylamino)-2-oxoethyl]amino]benzoic acid is sourced from PubChem (CID 43375083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).