1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione

C16H18N2O2 — CID 79180583

IUPAC1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(Cc2ccc(C#CCN)cc2)C(=O)C1C
InChIInChI=1S/C16H18N2O2/c1-11-12(2)16(20)18(15(11)19)10-14-7-5-13(6-8-14)4-3-9-17/h5-8,11-12H,9-10,17H2,1-2H3
InChIKeyIJAPQASBZPOZSJ-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.14
Rot. Bonds2

About 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione

1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 79180583) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID79180583
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCC1C(=O)N(Cc2ccc(C#CCN)cc2)C(=O)C1C
InChIInChI=1S/C16H18N2O2/c1-11-12(2)16(20)18(15(11)19)10-14-7-5-13(6-8-14)4-3-9-17/h5-8,11-12H,9-10,17H2,1-2H3
InChIKeyIJAPQASBZPOZSJ-UHFFFAOYSA-N
XLogP1.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.14
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

3-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 79184556
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79181722
3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310780
3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 103537557
3-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 62091793
2-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyridazin-3-one
CID 62848559
4-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]piperazin-2-one
CID 54969065
3-[4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102745342
3-[4-[(3-methoxy-4-methylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 102964523
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]pyrrolidin-3-ol
CID 62942831
3-[4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]phenyl]prop-2-yn-1-amine
CID 79930998
3-(4-chlorophenyl)prop-2-yn-1-amine;hydrochloride
CID 155294566

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione (CID 79180583) is 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione is CC1C(=O)N(Cc2ccc(C#CCN)cc2)C(=O)C1C.
What is the InChIKey of 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is IJAPQASBZPOZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-12(2)16(20)18(15(11)19)10-14-7-5-13(6-8-14)4-3-9-17/h5-8,11-12H,9-10,17H2,1-2H3.
What are the key properties of 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione?
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 270.33 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 79180583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).