2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid

C14H21FN2O3 — CID 106148810

IUPAC2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
SMILESCC(C)(CCCO)CNc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C14H21FN2O3/c1-14(2,6-3-7-18)8-17-10-5-4-9(15)12(16)11(10)13(19)20/h4-5,17-18H,3,6-8,16H2,1-2H3,(H,19,20)
InChIKeyMTLBRLUDJMPZEI-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.32
Rot. Bonds7

About 2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid

2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid (PubChem CID 106148810) has the molecular formula C14H21FN2O3 and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
PubChem CID106148810
Molecular FormulaC14H21FN2O3
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Name2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid
SMILESCC(C)(CCCO)CNc1ccc(F)c(N)c1C(=O)O
InChIInChI=1S/C14H21FN2O3/c1-14(2,6-3-7-18)8-17-10-5-4-9(15)12(16)11(10)13(19)20/h4-5,17-18H,3,6-8,16H2,1-2H3,(H,19,20)
InChIKeyMTLBRLUDJMPZEI-UHFFFAOYSA-N
XLogP2.32
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-amino-6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-fluorobenzoic acid
CID 106257040
2-amino-3-fluoro-6-(2-methylpropylamino)benzoic acid
CID 83215482
2-amino-3-fluoro-6-(hexylamino)benzoic acid
CID 83207621
2-amino-6-(3-ethylpentan-3-ylamino)-3-fluorobenzoic acid
CID 83207309
2-amino-6-(3-cyclopentylpropylamino)-3-fluorobenzoic acid
CID 106003908
2-amino-3-fluoro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106105322
2-amino-3-fluoro-6-(hex-5-ynylamino)benzoic acid
CID 106213796
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-fluoro-6-hydroxy-N-(5-hydroxy-2,2-dimethylpentyl)benzamide
CID 104920591
2-amino-3-fluoro-6-[2-(3-methylbutoxy)ethylamino]benzoic acid
CID 83207505
2-amino-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 83207625

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid (CID 106148810) is 2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid is CC(C)(CCCO)CNc1ccc(F)c(N)c1C(=O)O.
What is the InChIKey of 2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid?
The InChIKey is MTLBRLUDJMPZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3/c1-14(2,6-3-7-18)8-17-10-5-4-9(15)12(16)11(10)13(19)20/h4-5,17-18H,3,6-8,16H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid?
2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid has a molecular weight of 284.33 g/mol, XLogP of 2.32, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[(5-hydroxy-2,2-dimethylpentyl)amino]benzoic acid is sourced from PubChem (CID 106148810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).