2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide

C15H20N2O7 — CID 134884336

IUPAC2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide
SMILESCC(=O)OCC[N+]([O-])(CCOC(C)=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O7/c1-12(18)23-9-7-17(22,8-10-24-13(2)19)11-14-3-5-15(6-4-14)16(20)21/h3-6H,7-11H2,1-2H3
InChIKeyBTOMAWDMMVJAMR-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.54
Rot. Bonds9

About 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide

2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide (PubChem CID 134884336) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide.

Molecular Properties

Compound Name2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide
PubChem CID134884336
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide
SMILESCC(=O)OCC[N+]([O-])(CCOC(C)=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O7/c1-12(18)23-9-7-17(22,8-10-24-13(2)19)11-14-3-5-15(6-4-14)16(20)21/h3-6H,7-11H2,1-2H3
InChIKeyBTOMAWDMMVJAMR-UHFFFAOYSA-N
XLogP1.54
TPSA118.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
5-(4-nitrophenyl)pentyl acetate
CID 101451915
(4-aminophenyl)methyl acetate;(4-nitrophenyl)methyl acetate
CID 159369560
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
2-hydroxy-N-[(4-nitrophenyl)methyl]-2-oxo-N-(phosphonomethyl)ethanamine oxide
CID 22754473
potassium 2-(4-nitrophenyl)acetate
CID 15261201
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
acetyloxymethyl 4-nitrobenzoate
CID 141015778
2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
CID 143226129
triethyl-[(4-nitrophenyl)methyl]azanium
CID 13139181
2-[2-(4-nitrophenoxy)carbonyloxyethyldisulfanyl]ethyl acetate
CID 162471617

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide?
The IUPAC name of 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide (CID 134884336) is 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide.
What is the SMILES notation for 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide?
The canonical SMILES for 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide is CC(=O)OCC[N+]([O-])(CCOC(C)=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide?
The InChIKey is BTOMAWDMMVJAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7/c1-12(18)23-9-7-17(22,8-10-24-13(2)19)11-14-3-5-15(6-4-14)16(20)21/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide?
2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide has a molecular weight of 340.33 g/mol, XLogP of 1.54, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-nitrophenyl)methyl]ethanamine oxide is sourced from PubChem (CID 134884336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).