4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid

C13H19N3O3 — CID 114167709

IUPAC4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
SMILESCNC(=O)C(C)(C)CNc1cc(C(=O)O)ccc1N
InChIInChI=1S/C13H19N3O3/c1-13(2,12(19)15-3)7-16-10-6-8(11(17)18)4-5-9(10)14/h4-6,16H,7,14H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyZRMRGUJBQJZALS-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.15
Rot. Bonds5

About 4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid

4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid (PubChem CID 114167709) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
PubChem CID114167709
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
SMILESCNC(=O)C(C)(C)CNc1cc(C(=O)O)ccc1N
InChIInChI=1S/C13H19N3O3/c1-13(2,12(19)15-3)7-16-10-6-8(11(17)18)4-5-9(10)14/h4-6,16H,7,14H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyZRMRGUJBQJZALS-UHFFFAOYSA-N
XLogP1.15
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 114167694
4-amino-3-[(2-methoxy-2-methylpropyl)amino]-N-methylbenzamide
CID 104758803
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
3-(5-amino-2-methylanilino)-N,2,2-trimethylpropanamide
CID 106275307
4-amino-3-(methylcarbamothioylamino)benzoic acid
CID 141327884
4-amino-3-(2-methylbutan-2-ylamino)benzoic acid
CID 82791345
4-amino-3-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 114516574
3-[(5,6-diamino-2-pyridinyl)amino]-N,2,2-trimethylpropanamide
CID 106275362
4-amino-3-[(3-methyl-2-pyridinyl)methylamino]benzoic acid
CID 82795636
3-[(8-aminoquinolin-5-yl)amino]-N,2,2-trimethylpropanamide
CID 106275334
4-amino-3-(dithiocarboxyoxymethylamino)benzoic acid
CID 129105915
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-2,3-difluorobenzoic acid
CID 106278422

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid?
The IUPAC name of 4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid (CID 114167709) is 4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid.
What is the SMILES notation for 4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid?
The canonical SMILES for 4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid is CNC(=O)C(C)(C)CNc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid?
The InChIKey is ZRMRGUJBQJZALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,12(19)15-3)7-16-10-6-8(11(17)18)4-5-9(10)14/h4-6,16H,7,14H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid?
4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid is sourced from PubChem (CID 114167709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).