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

C16H18N2O2 — CID 107578114

IUPAC1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCc1cc(C#CCN)cc(N2C(=O)CC(C)(C)C2=O)c1
InChIInChI=1S/C16H18N2O2/c1-11-7-12(5-4-6-17)9-13(8-11)18-14(19)10-16(2,3)15(18)20/h7-9H,6,10,17H2,1-3H3
InChIKeyKUGCHQRZJSRRNR-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.59
Rot. Bonds1

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

1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione (PubChem CID 107578114) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
PubChem CID107578114
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCc1cc(C#CCN)cc(N2C(=O)CC(C)(C)C2=O)c1
InChIInChI=1S/C16H18N2O2/c1-11-7-12(5-4-6-17)9-13(8-11)18-14(19)10-16(2,3)15(18)20/h7-9H,6,10,17H2,1-3H3
InChIKeyKUGCHQRZJSRRNR-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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-hydroxyprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 107578046
1-[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 107578080
4-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]morpholine-3,5-dione
CID 107578138
1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3-methylpyrrolidine-2,5-dione
CID 107578132
2-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]isoindole-1,3-dione
CID 130744616
1-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 65297451
3-[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 107578053
5-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-2-methylbenzoic acid
CID 65298280
1-(6-bromonaphthalen-2-yl)-3,3-dimethylpyrrolidine-2,5-dione
CID 81260138
4-[4-(3-aminoprop-1-ynyl)-2-methylphenyl]morpholine-3,5-dione
CID 61329184
3-(2,6-dimethyl-4-pyridinyl)prop-2-yn-1-amine
CID 130507657
1-(3-amino-2-methylphenyl)-3,3-dimethylpyrrolidine-2,5-dione
CID 65298123

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione (CID 107578114) is 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione is Cc1cc(C#CCN)cc(N2C(=O)CC(C)(C)C2=O)c1.
What is the InChIKey of 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is KUGCHQRZJSRRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-7-12(5-4-6-17)9-13(8-11)18-14(19)10-16(2,3)15(18)20/h7-9H,6,10,17H2,1-3H3.
What are the key properties of 1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione?
1-[3-(3-aminoprop-1-ynyl)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 270.33 g/mol, XLogP of 1.59, 1 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)-5-methylphenyl]-3,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 107578114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).