1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one

C13H14N2O — CID 168501179

IUPAC1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(C)c(N)c2)C1
InChIInChI=1S/C13H14N2O/c1-3-10-6-13(16)15(8-10)11-5-4-9(2)12(14)7-11/h1,4-5,7,10H,6,8,14H2,2H3
InChIKeyNDMZPCPEDKSULH-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.56
Rot. Bonds1

About 1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one

1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168501179) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168501179
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccc(C)c(N)c2)C1
InChIInChI=1S/C13H14N2O/c1-3-10-6-13(16)15(8-10)11-5-4-9(2)12(14)7-11/h1,4-5,7,10H,6,8,14H2,2H3
InChIKeyNDMZPCPEDKSULH-UHFFFAOYSA-N
XLogP1.56
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
4-(4-ethynyl-2-oxopyrrolidin-1-yl)-2-methylbenzonitrile
CID 168501074
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
4-ethynyl-1-(2-methyl-1H-indol-5-yl)pyrrolidin-2-one
CID 168501334
4-ethynyl-1-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 168501082
1-(3-amino-4-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662678
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147
4-ethynyl-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 168500928
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
1-(3-chloro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501294
1-[4-[(4-aminophenyl)methyl]phenyl]-4-ethynylpyrrolidin-2-one
CID 168502773
1-[3-(1,3-dioxolan-2-yl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502814

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one (CID 168501179) is 1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2ccc(C)c(N)c2)C1.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is NDMZPCPEDKSULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-3-10-6-13(16)15(8-10)11-5-4-9(2)12(14)7-11/h1,4-5,7,10H,6,8,14H2,2H3.
What are the key properties of 1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one?
1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 214.27 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).