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

C15H20ClNO5 — CID 134884551

IUPAC2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide
SMILESCC(=O)OCC[N+]([O-])(CCOC(C)=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO5/c1-12(18)21-9-7-17(20,8-10-22-13(2)19)11-14-3-5-15(16)6-4-14/h3-6H,7-11H2,1-2H3
InChIKeyXHHLFKGVBHBUOR-UHFFFAOYSA-N
MW329.78 g/mol
LogP2.28
Rot. Bonds8

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

2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide (PubChem CID 134884551) has the molecular formula C15H20ClNO5 and a molecular weight of 329.78 g/mol. Its IUPAC name is 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide.

Molecular Properties

Compound Name2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide
PubChem CID134884551
Molecular FormulaC15H20ClNO5
Molecular Weight329.78 g/mol
Exact Mass329.10
IUPAC Name2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide
SMILESCC(=O)OCC[N+]([O-])(CCOC(C)=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO5/c1-12(18)21-9-7-17(20,8-10-22-13(2)19)11-14-3-5-15(16)6-4-14/h3-6H,7-11H2,1-2H3
InChIKeyXHHLFKGVBHBUOR-UHFFFAOYSA-N
XLogP2.28
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.78
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-Chlorophenyl)methyl]morpholine
CID 783204
Tert-butyl 2-{[(4-chlorophenyl)methyl]amino}acetate
CID 60678321
Hydroxylamine, N-(p-chlorobenzyl)-O-(2-diethylaminoethyl)-, oxalate
CID 3046187
Tert-butyl 2-[(4-chlorophenyl)methyl-(cyclopentylmethyl)amino]acetate
CID 70692729
N-((4-Chlorophenyl)methyl)glycine ethyl ester
CID 5212684
2-acetyloxy-N-(2-acetyloxyethyl)-N-[(2-fluorophenyl)methyl]ethanamine oxide
CID 134884527
ethyl N-(3,4-dichlorobenzyl)-N-methylglycinate
CID 782393
(3-Chlorophenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 56599573
(3S)-3-[(4-chlorophenyl)methyl-methylamino]oxolan-2-one
CID 40141371
Methyl 2-[3-[(4-chlorophenyl)methyl-methylamino]propanoyl-methylamino]acetate
CID 53621657
2-Acetyloxyethyl-benzyl-dimethylazanium
CID 36080
N-benzyl-N-[(4-chlorophenyl)methyl]-2-(2-propoxyethoxy)ethanamine;2,2,2-trifluoroacetic acid
CID 142934232

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide?
The IUPAC name of 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide (CID 134884551) is 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide.
What is the SMILES notation for 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide?
The canonical SMILES for 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide is CC(=O)OCC[N+]([O-])(CCOC(C)=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide?
The InChIKey is XHHLFKGVBHBUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO5/c1-12(18)21-9-7-17(20,8-10-22-13(2)19)11-14-3-5-15(16)6-4-14/h3-6H,7-11H2,1-2H3.
What are the key properties of 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide?
2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide has a molecular weight of 329.78 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-N-(2-acetyloxyethyl)-N-[(4-chlorophenyl)methyl]ethanamine oxide is sourced from PubChem (CID 134884551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).