2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid

C11H15FN2O2 — CID 83215482

IUPAC2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid
SMILESCC(C)CNc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C11H15FN2O2/c1-6(2)5-14-8-4-3-7(12)10(13)9(8)11(15)16/h3-4,6,14H,5,13H2,1-2H3,(H,15,16)
InChIKeyNXQJEUFOKNKCIC-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.17
Rot. Bonds4

About 2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid

2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid (PubChem CID 83215482) has the molecular formula C11H15FN2O2 and a molecular weight of 226.25 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid
PubChem CID83215482
Molecular FormulaC11H15FN2O2
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC Name2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid
SMILESCC(C)CNc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C11H15FN2O2/c1-6(2)5-14-8-4-3-7(12)10(13)9(8)11(15)16/h3-4,6,14H,5,13H2,1-2H3,(H,15,16)
InChIKeyNXQJEUFOKNKCIC-UHFFFAOYSA-N
XLogP2.17
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 83207505
2-amino-3-fluoro-6-(hexylamino)benzoic acid
CID 83207621
2-amino-6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-fluorobenzoic acid
CID 106257040
2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid
CID 83207309
2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 83215271
2-amino-3-fluoro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
CID 106019666
2-amino-3-fluoro-6-[[3-oxo-3-(propylamino)propyl]amino]benzoic acid
CID 83207393
2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
CID 106148810
2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid
CID 106213796
2,6-dihydroxy-3-(2-methylpropylamino)benzoic acid
CID 163211990
2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 83207625
2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid
CID 106003908

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid (CID 83215482) is 2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid is CC(C)CNc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid?
The InChIKey is NXQJEUFOKNKCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2/c1-6(2)5-14-8-4-3-7(12)10(13)9(8)11(15)16/h3-4,6,14H,5,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid?
2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid has a molecular weight of 226.25 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid is sourced from PubChem (CID 83215482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).