2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid

C13H18FN3O3 — CID 106916094

IUPAC2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
SMILESCNC(=O)C(C)CN(C)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H18FN3O3/c1-7(12(18)16-2)6-17(3)9-5-4-8(14)11(15)10(9)13(19)20/h4-5,7H,6,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyGRFZDKYSZVXBJU-UHFFFAOYSA-N
MW283.30 g/mol
LogP0.92
Rot. Bonds5

About 2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid

2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid (PubChem CID 106916094) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
PubChem CID106916094
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
SMILESCNC(=O)C(C)CN(C)c1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C13H18FN3O3/c1-7(12(18)16-2)6-17(3)9-5-4-8(14)11(15)10(9)13(19)20/h4-5,7H,6,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyGRFZDKYSZVXBJU-UHFFFAOYSA-N
XLogP0.92
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-fluoro-6-[methyl(2-phenylethyl)amino]benzoic acid
CID 83206205
3-(2-amino-N-methylanilino)-N,2-dimethylpropanamide
CID 106914261
2-amino-6-[ethyl(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 83215018
2-amino-3-fluoro-6-[2-(2-hydroxyethoxy)ethyl-methylamino]benzoic acid
CID 114243151
3-(4-amino-2-iodo-N-methylanilino)-N,2-dimethylpropanamide
CID 106914273
2-amino-6-[butan-2-yl(ethyl)amino]-3-fluorobenzoic acid
CID 83215101
2-amino-6-[3,3-dimethylbutan-2-yl(methyl)amino]-3-fluorobenzoic acid
CID 83207069
2-amino-6-(diethylamino)-3-fluorobenzoic acid
CID 83215090
4-amino-N-methyl-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzamide
CID 106914354
2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid
CID 83206917
3-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]-N,2-dimethylpropanamide
CID 106916443
3-(2-amino-N-methyl-4-sulfamoylanilino)-N,2-dimethylpropanamide
CID 106914323

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid (CID 106916094) is 2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid is CNC(=O)C(C)CN(C)c1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid?
The InChIKey is GRFZDKYSZVXBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-7(12(18)16-2)6-17(3)9-5-4-8(14)11(15)10(9)13(19)20/h4-5,7H,6,15H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid?
2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid has a molecular weight of 283.30 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid is sourced from PubChem (CID 106916094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).