4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one

C13H14N2O — CID 168659047

IUPAC4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one
SMILESC#Cc1cccc(N2CC(CN)CC2=O)c1
InChIInChI=1S/C13H14N2O/c1-2-10-4-3-5-12(6-10)15-9-11(8-14)7-13(15)16/h1,3-6,11H,7-9,14H2
InChIKeyCTHGQHKHOXMCTN-UHFFFAOYSA-N
MW214.27 g/mol
LogP0.98
Rot. Bonds2

About 4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one

4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one (PubChem CID 168659047) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one
PubChem CID168659047
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one
SMILESC#Cc1cccc(N2CC(CN)CC2=O)c1
InChIInChI=1S/C13H14N2O/c1-2-10-4-3-5-12(6-10)15-9-11(8-14)7-13(15)16/h1,3-6,11H,7-9,14H2
InChIKeyCTHGQHKHOXMCTN-UHFFFAOYSA-N
XLogP0.98
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethynylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168713435
4-(aminomethyl)-1-(3-benzoylphenyl)pyrrolidin-2-one
CID 168661228
4-(aminomethyl)-1-(3-pyrazol-1-ylphenyl)pyrrolidin-2-one
CID 168661209
[1-(3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683120
methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83725126
3-(4-ethynyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168502803
methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659446
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 168660647
4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one
CID 168660723
4-(aminomethyl)-1-(2-methyl-4-pyridinyl)pyrrolidin-2-one
CID 168660066
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzonitrile
CID 168660667
4-(aminomethyl)-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-2-one
CID 168660047

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one (CID 168659047) is 4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one is C#Cc1cccc(N2CC(CN)CC2=O)c1.
What is the InChIKey of 4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one?
The InChIKey is CTHGQHKHOXMCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-2-10-4-3-5-12(6-10)15-9-11(8-14)7-13(15)16/h1,3-6,11H,7-9,14H2.
What are the key properties of 4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one?
4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one has a molecular weight of 214.27 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168659047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).