1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one

C13H15Cl3N2O — CID 103902425

IUPAC1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one
SMILESCC(NC1CCN(C)C1=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H15Cl3N2O/c1-7(17-10-5-6-18(2)13(10)19)8-3-4-9(14)12(16)11(8)15/h3-4,7,10,17H,5-6H2,1-2H3
InChIKeyASOHLFJLEZBGIH-UHFFFAOYSA-N
MW321.64 g/mol
LogP3.53
Rot. Bonds3

About 1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one

1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one (PubChem CID 103902425) has the molecular formula C13H15Cl3N2O and a molecular weight of 321.64 g/mol. Its IUPAC name is 1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one
PubChem CID103902425
Molecular FormulaC13H15Cl3N2O
Molecular Weight321.64 g/mol
Exact Mass320.02
IUPAC Name1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one
SMILESCC(NC1CCN(C)C1=O)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C13H15Cl3N2O/c1-7(17-10-5-6-18(2)13(10)19)8-3-4-9(14)12(16)11(8)15/h3-4,7,10,17H,5-6H2,1-2H3
InChIKeyASOHLFJLEZBGIH-UHFFFAOYSA-N
XLogP3.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.64
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-chloro-3-fluorophenyl)ethylamino]-1-methylpyrrolidin-2-one
CID 103878453
1-methyl-3-[[(1R)-1-(2-methylphenyl)ethyl]amino]pyrrolidin-2-one
CID 81374524
3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-1-methylpyrrolidin-2-one
CID 81397497
1-methyl-3-[[(1R)-1-thiophen-2-ylethyl]amino]pyrrolidin-2-one
CID 81407977
3-[1-(4-hydroxyphenyl)ethylamino]-1-methylpyrrolidin-2-one
CID 106253017
N-[1-(2,3,4-trichlorophenyl)ethyl]oxan-4-amine
CID 43778517
3-[1-(3-hydroxyphenyl)ethylamino]-1-methylpyrrolidin-2-one
CID 113350639
N-[1-(2,3,4-trichlorophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 107849898
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-1-methylpyrrolidin-2-one
CID 81373632
1-methyl-3-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyrrolidin-2-one
CID 103893726
3-[[(1S)-1-cyclohexylethyl]amino]-1-methylpyrrolidin-2-one
CID 81384940
3-[1-(1-ethylpiperidin-4-yl)ethylamino]-1-methylpyrrolidin-2-one
CID 106252496

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one?
The IUPAC name of 1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one (CID 103902425) is 1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one.
What is the SMILES notation for 1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one?
The canonical SMILES for 1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one is CC(NC1CCN(C)C1=O)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one?
The InChIKey is ASOHLFJLEZBGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl3N2O/c1-7(17-10-5-6-18(2)13(10)19)8-3-4-9(14)12(16)11(8)15/h3-4,7,10,17H,5-6H2,1-2H3.
What are the key properties of 1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one?
1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one has a molecular weight of 321.64 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(2,3,4-trichlorophenyl)ethylamino]pyrrolidin-2-one is sourced from PubChem (CID 103902425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).