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

C16H18N2O2 — CID 103500871

IUPAC1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCc1cc(N2C(=O)C(C)C(C)C2=O)ccc1C#CCN
InChIInChI=1S/C16H18N2O2/c1-10-9-14(7-6-13(10)5-4-8-17)18-15(19)11(2)12(3)16(18)20/h6-7,9,11-12H,8,17H2,1-3H3
InChIKeyCYLZNNMBDJZNSP-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.45
Rot. Bonds1

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

1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione (PubChem CID 103500871) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione
PubChem CID103500871
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione
SMILESCc1cc(N2C(=O)C(C)C(C)C2=O)ccc1C#CCN
InChIInChI=1S/C16H18N2O2/c1-10-9-14(7-6-13(10)5-4-8-17)18-15(19)11(2)12(3)16(18)20/h6-7,9,11-12H,8,17H2,1-3H3
InChIKeyCYLZNNMBDJZNSP-UHFFFAOYSA-N
XLogP1.45
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.45
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

2-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]isoindole-1,3-dione
CID 130674400
3-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 104781101
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]pyrrolidine-2,5-dione
CID 54922840
1-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]piperidine-2,6-dione
CID 60813326
1-[4-(4-hydroxybut-1-ynyl)-3-methylphenyl]azepane-2,7-dione
CID 60813007
1-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-4-methylpiperidine-2,6-dione
CID 82766288
1-(3-bromo-4-fluorophenyl)-3,4-dimethylpyrrolidine-2,5-dione
CID 103500329
4-(3-aminoprop-1-ynyl)-N-cyclopropyl-N,3-dimethylbenzenesulfonamide
CID 54926777
1-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180583
2-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione
CID 130771607
2-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]isoindole-1,3-dione
CID 130744613
1-(4-hydroxy-3-methylphenyl)-3,4-dimethylpiperidine-2,6-dione
CID 90919882

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione (CID 103500871) is 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione is Cc1cc(N2C(=O)C(C)C(C)C2=O)ccc1C#CCN.
What is the InChIKey of 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione?
The InChIKey is CYLZNNMBDJZNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10-9-14(7-6-13(10)5-4-8-17)18-15(19)11(2)12(3)16(18)20/h6-7,9,11-12H,8,17H2,1-3H3.
What are the key properties of 1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione?
1-[4-(3-aminoprop-1-ynyl)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione has a molecular weight of 270.33 g/mol, XLogP of 1.45, 1 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)-3-methylphenyl]-3,4-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 103500871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).