2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide

C12H18FN3O2 — CID 79386344

IUPAC2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide
SMILESCN(CC(C)(C)O)c1cc(C(N)=O)c(N)cc1F
InChIInChI=1S/C12H18FN3O2/c1-12(2,18)6-16(3)10-4-7(11(15)17)9(14)5-8(10)13/h4-5,18H,6,14H2,1-3H3,(H2,15,17)
InChIKeyUKVMYEMLERGPNF-UHFFFAOYSA-N
MW255.29 g/mol
LogP0.71
Rot. Bonds4

About 2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide

2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide (PubChem CID 79386344) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide
PubChem CID79386344
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide
SMILESCN(CC(C)(C)O)c1cc(C(N)=O)c(N)cc1F
InChIInChI=1S/C12H18FN3O2/c1-12(2,18)6-16(3)10-4-7(11(15)17)9(14)5-8(10)13/h4-5,18H,6,14H2,1-3H3,(H2,15,17)
InChIKeyUKVMYEMLERGPNF-UHFFFAOYSA-N
XLogP0.71
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 50.71
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

1-(2-amino-4-fluoro-N,5-dimethylanilino)-2-methylpropan-2-ol
CID 103590550
2-amino-3-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide
CID 115546523
2-amino-4-fluoro-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzamide
CID 79312535
2-amino-4,5-difluorobenzamide
CID 16640510
2-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-fluorobenzamide
CID 79309783
1-(2-amino-3-fluoro-N-methylanilino)-2-methylpropan-2-ol
CID 79380492
2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid
CID 65488128
2-amino-5-[cyclopentylmethyl(methyl)amino]-4-fluorobenzoic acid
CID 55250037
ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate
CID 63423710
methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917729
1-[2-fluoro-N-methyl-4-(methylaminomethyl)anilino]-2-methylpropan-2-ol
CID 79389415
4-amino-3,5-difluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79385577

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide?
The IUPAC name of 2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide (CID 79386344) is 2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide.
What is the SMILES notation for 2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide?
The canonical SMILES for 2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide is CN(CC(C)(C)O)c1cc(C(N)=O)c(N)cc1F.
What is the InChIKey of 2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide?
The InChIKey is UKVMYEMLERGPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-12(2,18)6-16(3)10-4-7(11(15)17)9(14)5-8(10)13/h4-5,18H,6,14H2,1-3H3,(H2,15,17).
What are the key properties of 2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide?
2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide has a molecular weight of 255.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide is sourced from PubChem (CID 79386344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).