5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid

C13H19FN2O3 — CID 107151142

IUPAC5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid
SMILESCC(C)CC(O)CNc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C13H19FN2O3/c1-7(2)3-8(17)6-16-12-5-10(14)9(13(18)19)4-11(12)15/h4-5,7-8,16-17H,3,6,15H2,1-2H3,(H,18,19)
InChIKeyBENZEWYCYYLDIU-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.92
Rot. Bonds6

About 5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid

5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid (PubChem CID 107151142) has the molecular formula C13H19FN2O3 and a molecular weight of 270.30 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid
PubChem CID107151142
Molecular FormulaC13H19FN2O3
Molecular Weight270.30 g/mol
Exact Mass270.14
IUPAC Name5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid
SMILESCC(C)CC(O)CNc1cc(F)c(C(=O)O)cc1N
InChIInChI=1S/C13H19FN2O3/c1-7(2)3-8(17)6-16-12-5-10(14)9(13(18)19)4-11(12)15/h4-5,7-8,16-17H,3,6,15H2,1-2H3,(H,18,19)
InChIKeyBENZEWYCYYLDIU-UHFFFAOYSA-N
XLogP1.92
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.92
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

1-(2-amino-5-chloroanilino)-4-methylpentan-2-ol
CID 107151018
1-[2-amino-4-(difluoromethyl)anilino]-4-methylpentan-2-ol
CID 112737551
5-amino-2-fluoro-4-(1-methoxypropan-2-ylamino)benzoic acid
CID 113394224
5-amino-4-[(5-amino-5-oxopentyl)amino]-2-fluorobenzoic acid
CID 106234211
5-amino-2-fluoro-4-(3-methylsulfinylpropylamino)benzoic acid
CID 113487222
5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid
CID 113498932
3-amino-4-[(2-hydroxy-4-methylpentyl)amino]-N,N-dimethylbenzamide
CID 107151184
5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
CID 104932905
2-[(3-chloro-2-hydroxypropyl)amino]-4,5-difluorobenzoic acid
CID 168636336
1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044
2-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-5-methoxybenzoic acid
CID 168638584
5-amino-2-fluoro-4-(1,3-thiazol-4-ylmethylamino)benzoic acid
CID 113394261

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid (CID 107151142) is 5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid is CC(C)CC(O)CNc1cc(F)c(C(=O)O)cc1N.
What is the InChIKey of 5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid?
The InChIKey is BENZEWYCYYLDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3/c1-7(2)3-8(17)6-16-12-5-10(14)9(13(18)19)4-11(12)15/h4-5,7-8,16-17H,3,6,15H2,1-2H3,(H,18,19).
What are the key properties of 5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid?
5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid has a molecular weight of 270.30 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-[(2-hydroxy-4-methylpentyl)amino]benzoic acid is sourced from PubChem (CID 107151142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).