1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one

C14H16N2O — CID 82766601

IUPAC1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one
SMILESCc1ccc(C#CCN)c(N2CCCC2=O)c1
InChIInChI=1S/C14H16N2O/c1-11-6-7-12(4-2-8-15)13(10-11)16-9-3-5-14(16)17/h6-7,10H,3,5,8-9,15H2,1H3
InChIKeyWUBCBVOAIGPBMF-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.43
Rot. Bonds1

About 1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one

1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one (PubChem CID 82766601) has the molecular formula C14H16N2O and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one
PubChem CID82766601
Molecular FormulaC14H16N2O
Molecular Weight228.29 g/mol
Exact Mass228.13
IUPAC Name1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one
SMILESCc1ccc(C#CCN)c(N2CCCC2=O)c1
InChIInChI=1S/C14H16N2O/c1-11-6-7-12(4-2-8-15)13(10-11)16-9-3-5-14(16)17/h6-7,10H,3,5,8-9,15H2,1H3
InChIKeyWUBCBVOAIGPBMF-UHFFFAOYSA-N
XLogP1.43
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one (CID 82766601) is 1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one is Cc1ccc(C#CCN)c(N2CCCC2=O)c1.
What is the InChIKey of 1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one?
The InChIKey is WUBCBVOAIGPBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-11-6-7-12(4-2-8-15)13(10-11)16-9-3-5-14(16)17/h6-7,10H,3,5,8-9,15H2,1H3.
What are the key properties of 1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one?
1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]pyrrolidin-2-one is sourced from PubChem (CID 82766601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).