2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid

C14H21FN2O2 — CID 79522755

IUPAC2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid
SMILESCC(C)C(CN(C)C)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H21FN2O2/c1-9(2)12(8-17(3)4)16-11-7-5-6-10(15)13(11)14(18)19/h5-7,9,12,16H,8H2,1-4H3,(H,18,19)
InChIKeyHJYKACOTZTXNNW-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.52
Rot. Bonds6

About 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid

2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid (PubChem CID 79522755) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid
PubChem CID79522755
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid
SMILESCC(C)C(CN(C)C)Nc1cccc(F)c1C(=O)O
InChIInChI=1S/C14H21FN2O2/c1-9(2)12(8-17(3)4)16-11-7-5-6-10(15)13(11)14(18)19/h5-7,9,12,16H,8H2,1-4H3,(H,18,19)
InChIKeyHJYKACOTZTXNNW-UHFFFAOYSA-N
XLogP2.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid
CID 82939627
2-[2-(dimethylamino)propylamino]-6-fluorobenzoic acid
CID 79522672
2-fluoro-6-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61202324
2-fluoro-6-(1-phenylpropan-2-ylamino)benzoic acid
CID 79511012
2-fluoro-6-(4-methylpentanoylamino)benzoic acid
CID 43442857
2-fluoro-6-(4-methylhexan-2-ylamino)benzoic acid
CID 79512135
2-(1-ethoxypropan-2-ylamino)-6-fluorobenzoic acid
CID 79522042
2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid
CID 79511640
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598
2-fluoro-6-[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]benzoic acid
CID 114177524
N-(2,6-difluorophenyl)-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]acetamide
CID 61479910
5-amino-2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]benzoic acid
CID 61478628

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid?
The IUPAC name of 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid (CID 79522755) is 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid?
The canonical SMILES for 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid is CC(C)C(CN(C)C)Nc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid?
The InChIKey is HJYKACOTZTXNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-9(2)12(8-17(3)4)16-11-7-5-6-10(15)13(11)14(18)19/h5-7,9,12,16H,8H2,1-4H3,(H,18,19).
What are the key properties of 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid?
2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid is sourced from PubChem (CID 79522755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).