[4-(2-acetamidoethyl)phenyl] acetate

C12H15NO3 — CID 577423

IUPAC[4-(2-acetamidoethyl)phenyl] acetate
SMILESCC(=O)NCCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C12H15NO3/c1-9(14)13-8-7-11-3-5-12(6-4-11)16-10(2)15/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKeyRNDRBPVTMKQIBA-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.29
Rot. Bonds4

About [4-(2-acetamidoethyl)phenyl] acetate

[4-(2-acetamidoethyl)phenyl] acetate (PubChem CID 577423) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is [4-(2-acetamidoethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2-acetamidoethyl)phenyl] acetate
PubChem CID577423
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name[4-(2-acetamidoethyl)phenyl] acetate
SMILESCC(=O)NCCc1ccc(OC(C)=O)cc1
InChIInChI=1S/C12H15NO3/c1-9(14)13-8-7-11-3-5-12(6-4-11)16-10(2)15/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKeyRNDRBPVTMKQIBA-UHFFFAOYSA-N
XLogP1.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-acetamidoethyl)phenyl] acetate?
The IUPAC name of [4-(2-acetamidoethyl)phenyl] acetate (CID 577423) is [4-(2-acetamidoethyl)phenyl] acetate.
What is the SMILES notation for [4-(2-acetamidoethyl)phenyl] acetate?
The canonical SMILES for [4-(2-acetamidoethyl)phenyl] acetate is CC(=O)NCCc1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-(2-acetamidoethyl)phenyl] acetate?
The InChIKey is RNDRBPVTMKQIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(14)13-8-7-11-3-5-12(6-4-11)16-10(2)15/h3-6H,7-8H2,1-2H3,(H,13,14).
What are the key properties of [4-(2-acetamidoethyl)phenyl] acetate?
[4-(2-acetamidoethyl)phenyl] acetate has a molecular weight of 221.26 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-acetamidoethyl)phenyl] acetate is sourced from PubChem (CID 577423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).