1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione

C13H16N2O2 — CID 54980098

IUPAC1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(Cc2ccc(CN)cc2)C1=O
InChIInChI=1S/C13H16N2O2/c1-9-6-12(16)15(13(9)17)8-11-4-2-10(7-14)3-5-11/h2-5,9H,6-8,14H2,1H3
InChIKeyHMINJZSWZKQGTP-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.04
Rot. Bonds3

About 1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione

1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione (PubChem CID 54980098) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione
PubChem CID54980098
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione
SMILESCC1CC(=O)N(Cc2ccc(CN)cc2)C1=O
InChIInChI=1S/C13H16N2O2/c1-9-6-12(16)15(13(9)17)8-11-4-2-10(7-14)3-5-11/h2-5,9H,6-8,14H2,1H3
InChIKeyHMINJZSWZKQGTP-UHFFFAOYSA-N
XLogP1.04
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione (CID 54980098) is 1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione is CC1CC(=O)N(Cc2ccc(CN)cc2)C1=O.
What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione?
The InChIKey is HMINJZSWZKQGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-6-12(16)15(13(9)17)8-11-4-2-10(7-14)3-5-11/h2-5,9H,6-8,14H2,1H3.
What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione?
1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione has a molecular weight of 232.28 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)phenyl]methyl]-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 54980098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).