[2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate

C13H16BrNO4 — CID 70935033

IUPAC[2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(CCO)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H16BrNO4/c1-9-7-11(3-4-12(9)14)15(5-6-16)13(18)8-19-10(2)17/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyKEVLZJQAQLTWOX-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.65
Rot. Bonds5

About [2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate

[2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate (PubChem CID 70935033) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is [2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate
PubChem CID70935033
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name[2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)N(CCO)c1ccc(Br)c(C)c1
InChIInChI=1S/C13H16BrNO4/c1-9-7-11(3-4-12(9)14)15(5-6-16)13(18)8-19-10(2)17/h3-4,7,16H,5-6,8H2,1-2H3
InChIKeyKEVLZJQAQLTWOX-UHFFFAOYSA-N
XLogP1.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate?
The IUPAC name of [2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate (CID 70935033) is [2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate?
The canonical SMILES for [2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate is CC(=O)OCC(=O)N(CCO)c1ccc(Br)c(C)c1.
What is the InChIKey of [2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate?
The InChIKey is KEVLZJQAQLTWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-9-7-11(3-4-12(9)14)15(5-6-16)13(18)8-19-10(2)17/h3-4,7,16H,5-6,8H2,1-2H3.
What are the key properties of [2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate?
[2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate has a molecular weight of 330.18 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-bromo-N-(2-hydroxyethyl)-3-methylanilino]-2-oxoethyl] acetate is sourced from PubChem (CID 70935033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).