1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione

C14H14N2O2 — CID 54983226

IUPAC1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione
SMILESNCC#Cc1cccc(CN2C(=O)CCC2=O)c1
InChIInChI=1S/C14H14N2O2/c15-8-2-5-11-3-1-4-12(9-11)10-16-13(17)6-7-14(16)18/h1,3-4,9H,6-8,10,15H2
InChIKeyDYRMHEGBOCZDIN-UHFFFAOYSA-N
MW242.28 g/mol
LogP0.65
Rot. Bonds2

About 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione

1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione (PubChem CID 54983226) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione
PubChem CID54983226
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione
SMILESNCC#Cc1cccc(CN2C(=O)CCC2=O)c1
InChIInChI=1S/C14H14N2O2/c15-8-2-5-11-3-1-4-12(9-11)10-16-13(17)6-7-14(16)18/h1,3-4,9H,6-8,10,15H2
InChIKeyDYRMHEGBOCZDIN-UHFFFAOYSA-N
XLogP0.65
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyridin-2-one
CID 54970151
3-[3-[(4-methylpyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 54970007
3-[3-[(2-methylmorpholin-4-yl)methyl]phenyl]prop-2-yn-1-amine
CID 54969416
3-[3-[(2-ethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 104691411
3-[3-(1,4-oxazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine
CID 62973302
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpiperidin-4-ol
CID 114681109
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 55031427
3-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 54970106
1-[3-[3-(aminomethyl)phenyl]prop-2-ynyl]pyrrolidin-2-one
CID 122242114
2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131128322
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 54967137
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79181722

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione (CID 54983226) is 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione is NCC#Cc1cccc(CN2C(=O)CCC2=O)c1.
What is the InChIKey of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione?
The InChIKey is DYRMHEGBOCZDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c15-8-2-5-11-3-1-4-12(9-11)10-16-13(17)6-7-14(16)18/h1,3-4,9H,6-8,10,15H2.
What are the key properties of 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione?
1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione has a molecular weight of 242.28 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 54983226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).