N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide

C13H18N2O5 — CID 62115032

IUPACN,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide
SMILESCCN(CC)C(=O)COc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-3-14(4-2)13(17)9-20-12-7-10(8-16)5-6-11(12)15(18)19/h5-7,16H,3-4,8-9H2,1-2H3
InChIKeyGUKRTHZDBAZNMN-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.33
Rot. Bonds7

About N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide

N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide (PubChem CID 62115032) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide
PubChem CID62115032
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC NameN,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide
SMILESCCN(CC)C(=O)COc1cc(CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O5/c1-3-14(4-2)13(17)9-20-12-7-10(8-16)5-6-11(12)15(18)19/h5-7,16H,3-4,8-9H2,1-2H3
InChIKeyGUKRTHZDBAZNMN-UHFFFAOYSA-N
XLogP1.33
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.33
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-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide
CID 43137713
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(3-methylbutan-2-yl)acetamide
CID 62114513
N,N-diethyl-2-(4-methylsulfonyl-2-nitrophenoxy)acetamide
CID 21209849
N-ethyl-N-(3-hydroxypropyl)-2-(2-nitrophenoxy)acetamide
CID 115771500
2-[5-(hydroxymethyl)-2-nitrophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 62116596
[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
CID 62115919
N-[(4-ethylphenyl)methyl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide
CID 60608890
[3-[(3,5-difluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 105404143
N,N-diethyl-2-(4-ethyl-2-methoxyphenoxy)acetamide
CID 154118386
2-[2-ethoxy-4-(hydroxymethyl)phenoxy]-N-ethyl-N-methylacetamide
CID 43309787
2-(4-chloro-2-nitrophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78764848

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide?
The IUPAC name of N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide (CID 62115032) is N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide.
What is the SMILES notation for N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide?
The canonical SMILES for N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide is CCN(CC)C(=O)COc1cc(CO)ccc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide?
The InChIKey is GUKRTHZDBAZNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-14(4-2)13(17)9-20-12-7-10(8-16)5-6-11(12)15(18)19/h5-7,16H,3-4,8-9H2,1-2H3.
What are the key properties of N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide?
N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide has a molecular weight of 282.30 g/mol, XLogP of 1.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide is sourced from PubChem (CID 62115032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).