N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride

C19H23ClFN3O4 — CID 119526498

IUPACN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
SMILESCC(C)c1ccc(C(N)CNC(=O)COc2ccc([N+](=O)[O-])c(F)c2)cc1.Cl
InChIInChI=1S/C19H22FN3O4.ClH/c1-12(2)13-3-5-14(6-4-13)17(21)10-22-19(24)11-27-15-7-8-18(23(25)26)16(20)9-15;/h3-9,12,17H,10-11,21H2,1-2H3,(H,22,24);1H
InChIKeyRCDKNXLLGZKIFA-UHFFFAOYSA-N
MW411.86 g/mol
LogP3.47
Rot. Bonds8

About N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride

N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride (PubChem CID 119526498) has the molecular formula C19H23ClFN3O4 and a molecular weight of 411.86 g/mol. Its IUPAC name is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
PubChem CID119526498
Molecular FormulaC19H23ClFN3O4
Molecular Weight411.86 g/mol
Exact Mass411.14
IUPAC NameN-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
SMILESCC(C)c1ccc(C(N)CNC(=O)COc2ccc([N+](=O)[O-])c(F)c2)cc1.Cl
InChIInChI=1S/C19H22FN3O4.ClH/c1-12(2)13-3-5-14(6-4-13)17(21)10-22-19(24)11-27-15-7-8-18(23(25)26)16(20)9-15;/h3-9,12,17H,10-11,21H2,1-2H3,(H,22,24);1H
InChIKeyRCDKNXLLGZKIFA-UHFFFAOYSA-N
XLogP3.47
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 53.47
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

2-(3-fluoro-4-nitrophenoxy)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120829431
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-nitrophenoxy)acetamide
CID 119525329
N-(2-aminoethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride
CID 119384116
N-(cyanomethyl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 78989504
N-butan-2-yl-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 47449672
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride
CID 119525524
N-(1-amino-2-methylpropan-2-yl)-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119523608
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 119526601
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-(2-nitrophenoxy)propanamide
CID 119526461
(1S)-1-[4-(3-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370009
2-(3-fluoro-4-nitrophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120946560
N-(2-aminoethyl)-2-(4-propan-2-ylphenoxy)acetamide;hydrochloride
CID 119384409

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride?
The IUPAC name of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride (CID 119526498) is N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride.
What is the SMILES notation for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride?
The canonical SMILES for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride is CC(C)c1ccc(C(N)CNC(=O)COc2ccc([N+](=O)[O-])c(F)c2)cc1.Cl.
What is the InChIKey of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride?
The InChIKey is RCDKNXLLGZKIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4.ClH/c1-12(2)13-3-5-14(6-4-13)17(21)10-22-19(24)11-27-15-7-8-18(23(25)26)16(20)9-15;/h3-9,12,17H,10-11,21H2,1-2H3,(H,22,24);1H.
What are the key properties of N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride?
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride has a molecular weight of 411.86 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-(3-fluoro-4-nitrophenoxy)acetamide;hydrochloride is sourced from PubChem (CID 119526498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).