2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride

C12H17ClFN3O4 — CID 120829431

IUPAC2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride
SMILESCNC(C)CNC(=O)COc1ccc([N+](=O)[O-])c(F)c1.Cl
InChIInChI=1S/C12H16FN3O4.ClH/c1-8(14-2)6-15-12(17)7-20-9-3-4-11(16(18)19)10(13)5-9;/h3-5,8,14H,6-7H2,1-2H3,(H,15,17);1H
InChIKeyAGSVHHKMCODSMB-UHFFFAOYSA-N
MW321.74 g/mol
LogP1.26
Rot. Bonds7

About 2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride

2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride (PubChem CID 120829431) has the molecular formula C12H17ClFN3O4 and a molecular weight of 321.74 g/mol. Its IUPAC name is 2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride
PubChem CID120829431
Molecular FormulaC12H17ClFN3O4
Molecular Weight321.74 g/mol
Exact Mass321.09
IUPAC Name2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride
SMILESCNC(C)CNC(=O)COc1ccc([N+](=O)[O-])c(F)c1.Cl
InChIInChI=1S/C12H16FN3O4.ClH/c1-8(14-2)6-15-12(17)7-20-9-3-4-11(16(18)19)10(13)5-9;/h3-5,8,14H,6-7H2,1-2H3,(H,15,17);1H
InChIKeyAGSVHHKMCODSMB-UHFFFAOYSA-N
XLogP1.26
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119526498
N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 47449672
N-(2-aminoethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119384116
N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 78989504
2-(3-chloro-4-fluorophenoxy)-N-[2-(methylamino)propyl]acetamide
CID 120831240
2-(4-bromophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120829879
N-(1-amino-2-methylpropan-2-yl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119523608
2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120946560
N-[2-(methylamino)propyl]-2-(3-methylphenoxy)acetamide;hydrochloride
CID 120828955
2-(3-acetylphenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120828020
4-[2-[2-(methylamino)propylamino]-2-oxoethoxy]benzamide
CID 120826819
(E)-4-(3-fluoro-4-nitrophenoxy)-3-methylbut-2-enoic acid
CID 55236912

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride?
The IUPAC name of 2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride (CID 120829431) is 2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride.
What is the SMILES notation for 2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride?
The canonical SMILES for 2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride is CNC(C)CNC(=O)COc1ccc([N+](=O)[O-])c(F)c1.Cl.
What is the InChIKey of 2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride?
The InChIKey is AGSVHHKMCODSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O4.ClH/c1-8(14-2)6-15-12(17)7-20-9-3-4-11(16(18)19)10(13)5-9;/h3-5,8,14H,6-7H2,1-2H3,(H,15,17);1H.
What are the key properties of 2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride?
2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride has a molecular weight of 321.74 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride is sourced from PubChem (CID 120829431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).