3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide

C12H17FN2O3 — CID 54994745

IUPAC3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
SMILESCOCC(O)CN(C)C(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O3/c1-15(6-9(16)7-18-2)12(17)8-3-4-10(13)11(14)5-8/h3-5,9,16H,6-7,14H2,1-2H3
InChIKeyKFVXKASBRSMZRK-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.49
Rot. Bonds5

About 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide

3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide (PubChem CID 54994745) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
PubChem CID54994745
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
SMILESCOCC(O)CN(C)C(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H17FN2O3/c1-15(6-9(16)7-18-2)12(17)8-3-4-10(13)11(14)5-8/h3-5,9,16H,6-7,14H2,1-2H3
InChIKeyKFVXKASBRSMZRK-UHFFFAOYSA-N
XLogP0.49
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
CID 54994795
3-amino-4-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61109693
3-amino-4-fluoro-N-methyl-N-(2-methylbutyl)benzamide
CID 43437024
6-bromo-N-(2-hydroxy-3-methoxypropyl)-N-methylnaphthalene-2-carboxamide
CID 115283349
3,5-dihydroxy-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
CID 103892640
4-fluoro-2-hydroxy-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
CID 103863065
4-(ethylamino)-N-(2-hydroxy-3-methoxypropyl)-N,3-dimethylbenzamide
CID 63213865
2-amino-N-(2-hydroxy-3-methoxypropyl)-5-methoxy-N-methylbenzamide
CID 54994939
N-(2-hydroxy-3-methoxypropyl)-N,6-dimethylpyridine-3-carboxamide
CID 54993418
4-fluoro-3-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzamide
CID 62015149
N-(2-hydroxy-3-methoxypropyl)-N-methyl-1H-indazole-5-carboxamide
CID 54993384
N-(2-hydroxy-3-methoxypropyl)-N-methylpyrimidine-5-carboxamide
CID 104627104

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide?
The IUPAC name of 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide (CID 54994745) is 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide?
The canonical SMILES for 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide is COCC(O)CN(C)C(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide?
The InChIKey is KFVXKASBRSMZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-15(6-9(16)7-18-2)12(17)8-3-4-10(13)11(14)5-8/h3-5,9,16H,6-7,14H2,1-2H3.
What are the key properties of 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide?
3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide has a molecular weight of 256.28 g/mol, XLogP of 0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide is sourced from PubChem (CID 54994745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).