2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide

C13H18N2O5 — CID 116542020

IUPAC2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1C(C)O)C(=O)N(C)C
InChIInChI=1S/C13H18N2O5/c1-8(16)11-7-10(15(18)19)5-6-12(11)20-9(2)13(17)14(3)4/h5-9,16H,1-4H3
InChIKeyWXGYYDUVTVCFQH-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.50
Rot. Bonds5

About 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide

2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide (PubChem CID 116542020) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide
PubChem CID116542020
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide
SMILESCC(Oc1ccc([N+](=O)[O-])cc1C(C)O)C(=O)N(C)C
InChIInChI=1S/C13H18N2O5/c1-8(16)11-7-10(15(18)19)5-6-12(11)20-9(2)13(17)14(3)4/h5-9,16H,1-4H3
InChIKeyWXGYYDUVTVCFQH-UHFFFAOYSA-N
XLogP1.50
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.50
H-Bond Donors ≤ 51
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-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N-methylpropanamide
CID 116541821
2-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]-N-methylpropanamide
CID 104889988
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]butan-2-ol
CID 104890180
2-(2-acetyl-4-nitrophenoxy)-N,N-dimethylpropanamide
CID 116541587
2-(2-bromo-5-nitrophenoxy)-N,N-dimethylpropanamide
CID 103013438
N,N-dimethyl-2-(4-nitrophenoxy)propanamide
CID 43887389
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
(1S)-1-(5-nitro-2-prop-2-enoxyphenyl)ethanol
CID 104890248
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890078
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
CID 43216805
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]acetonitrile
CID 116542044
(1R)-1-[2-(2-fluoroethoxy)-5-nitrophenyl]ethanol
CID 104890135

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide?
The IUPAC name of 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide (CID 116542020) is 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide is CC(Oc1ccc([N+](=O)[O-])cc1C(C)O)C(=O)N(C)C.
What is the InChIKey of 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide?
The InChIKey is WXGYYDUVTVCFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-8(16)11-7-10(15(18)19)5-6-12(11)20-9(2)13(17)14(3)4/h5-9,16H,1-4H3.
What are the key properties of 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide?
2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide has a molecular weight of 282.30 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-hydroxyethyl)-4-nitrophenoxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 116542020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).