1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione

C13H16N2O2 — CID 54905545

IUPAC1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)CC(C)C2=O)cc1N
InChIInChI=1S/C13H16N2O2/c1-3-9-4-5-10(7-11(9)14)15-12(16)6-8(2)13(15)17/h4-5,7-8H,3,6,14H2,1-2H3
InChIKeyQBKXKOWLYIYDCV-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.73
Rot. Bonds2

About 1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione

1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione (PubChem CID 54905545) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione
PubChem CID54905545
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione
SMILESCCc1ccc(N2C(=O)CC(C)C2=O)cc1N
InChIInChI=1S/C13H16N2O2/c1-3-9-4-5-10(7-11(9)14)15-12(16)6-8(2)13(15)17/h4-5,7-8H,3,6,14H2,1-2H3
InChIKeyQBKXKOWLYIYDCV-UHFFFAOYSA-N
XLogP1.73
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione (CID 54905545) is 1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione is CCc1ccc(N2C(=O)CC(C)C2=O)cc1N.
What is the InChIKey of 1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione?
The InChIKey is QBKXKOWLYIYDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-9-4-5-10(7-11(9)14)15-12(16)6-8(2)13(15)17/h4-5,7-8H,3,6,14H2,1-2H3.
What are the key properties of 1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione?
1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione has a molecular weight of 232.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-ethylphenyl)-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 54905545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).