[4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate

C17H19NO4 — CID 70141463

IUPAC[4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(OCc2ccccc2CON)c(C)c1
InChIInChI=1S/C17H19NO4/c1-12-9-16(22-13(2)19)7-8-17(12)20-10-14-5-3-4-6-15(14)11-21-18/h3-9H,10-11,18H2,1-2H3
InChIKeyQLTQHZFMWVIFNL-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.89
Rot. Bonds6

About [4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate

[4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate (PubChem CID 70141463) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is [4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate
PubChem CID70141463
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name[4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(OCc2ccccc2CON)c(C)c1
InChIInChI=1S/C17H19NO4/c1-12-9-16(22-13(2)19)7-8-17(12)20-10-14-5-3-4-6-15(14)11-21-18/h3-9H,10-11,18H2,1-2H3
InChIKeyQLTQHZFMWVIFNL-UHFFFAOYSA-N
XLogP2.89
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate?
The IUPAC name of [4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate (CID 70141463) is [4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate.
What is the SMILES notation for [4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate?
The canonical SMILES for [4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate is CC(=O)Oc1ccc(OCc2ccccc2CON)c(C)c1.
What is the InChIKey of [4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate?
The InChIKey is QLTQHZFMWVIFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-12-9-16(22-13(2)19)7-8-17(12)20-10-14-5-3-4-6-15(14)11-21-18/h3-9H,10-11,18H2,1-2H3.
What are the key properties of [4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate?
[4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate has a molecular weight of 301.34 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(aminooxymethyl)phenyl]methoxy]-3-methylphenyl] acetate is sourced from PubChem (CID 70141463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).