2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide

C11H16N2O5 — CID 134994270

IUPAC2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide
SMILESO=[N+]([O-])c1cccc(C[N+]([O-])(CCO)CCO)c1
InChIInChI=1S/C11H16N2O5/c14-6-4-13(18,5-7-15)9-10-2-1-3-11(8-10)12(16)17/h1-3,8,14-15H,4-7,9H2
InChIKeyYWTAGDTVTZPXMB-UHFFFAOYSA-N
MW256.26 g/mol
LogP0.39
Rot. Bonds7

About 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide

2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide (PubChem CID 134994270) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide.

Molecular Properties

Compound Name2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide
PubChem CID134994270
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide
SMILESO=[N+]([O-])c1cccc(C[N+]([O-])(CCO)CCO)c1
InChIInChI=1S/C11H16N2O5/c14-6-4-13(18,5-7-15)9-10-2-1-3-11(8-10)12(16)17/h1-3,8,14-15H,4-7,9H2
InChIKeyYWTAGDTVTZPXMB-UHFFFAOYSA-N
XLogP0.39
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.39
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetyloxyethyl)-2-hydroxy-N-[(3-nitrophenyl)methyl]ethanamine oxide
CID 102380673
CID 157363920
CID 157363920
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CID 58531936
1-(2-iodoethyl)-3-nitrobenzene
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1-amino-2-(3-nitrophenyl)ethanol
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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide?
The IUPAC name of 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide (CID 134994270) is 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide.
What is the SMILES notation for 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide?
The canonical SMILES for 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide is O=[N+]([O-])c1cccc(C[N+]([O-])(CCO)CCO)c1.
What is the InChIKey of 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide?
The InChIKey is YWTAGDTVTZPXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O5/c14-6-4-13(18,5-7-15)9-10-2-1-3-11(8-10)12(16)17/h1-3,8,14-15H,4-7,9H2.
What are the key properties of 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide?
2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide has a molecular weight of 256.26 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-(2-hydroxyethyl)-N-[(3-nitrophenyl)methyl]ethanamine oxide is sourced from PubChem (CID 134994270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).