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

C12H17N3O3 — CID 113419723

IUPAC2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
SMILESCN(C)C(=O)CN(C)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C12H17N3O3/c1-14(2)11(16)7-15(3)8-4-5-9(12(17)18)10(13)6-8/h4-6H,7,13H2,1-3H3,(H,17,18)
InChIKeyJSIOQCSUZBHPDX-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.49
Rot. Bonds4

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

2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid (PubChem CID 113419723) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
PubChem CID113419723
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
SMILESCN(C)C(=O)CN(C)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C12H17N3O3/c1-14(2)11(16)7-15(3)8-4-5-9(12(17)18)10(13)6-8/h4-6H,7,13H2,1-3H3,(H,17,18)
InChIKeyJSIOQCSUZBHPDX-UHFFFAOYSA-N
XLogP0.49
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]benzoic acid
CID 104500358
2-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 113419748
2-amino-4-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 104500194
2-amino-4-[methyl(1,3-thiazol-4-ylmethyl)amino]benzoic acid
CID 104500473
2-(4-acetyl-3-amino-N-methylanilino)-N-methylacetamide
CID 104528378
2-amino-4-[(4-ethylcyclohexyl)-methylamino]benzoic acid
CID 104500356
4-bromo-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid
CID 43375091
2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid
CID 104500754
2-amino-4-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]benzoic acid
CID 104500429
2-amino-4-[3-(dimethylamino)propyl-ethylamino]benzoic acid
CID 102995966
2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzoic acid
CID 104500469
2-amino-4-[[2-(methylamino)-2-oxoethyl]-propylamino]benzoic acid
CID 104500433

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid?
The IUPAC name of 2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid (CID 113419723) is 2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid?
The canonical SMILES for 2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid is CN(C)C(=O)CN(C)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid?
The InChIKey is JSIOQCSUZBHPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-14(2)11(16)7-15(3)8-4-5-9(12(17)18)10(13)6-8/h4-6H,7,13H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid?
2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]benzoic acid is sourced from PubChem (CID 113419723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).