4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione

C12H15N3O2 — CID 66082913

IUPAC4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione
SMILESNCc1cccc(CN2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C12H15N3O2/c13-5-9-2-1-3-10(4-9)6-15-7-11(16)14-12(17)8-15/h1-4H,5-8,13H2,(H,14,16,17)
InChIKeyQYRQSSPLTDBKTQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP-0.40
Rot. Bonds3

About 4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione

4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione (PubChem CID 66082913) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione
PubChem CID66082913
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione
SMILESNCc1cccc(CN2CC(=O)NC(=O)C2)c1
InChIInChI=1S/C12H15N3O2/c13-5-9-2-1-3-10(4-9)6-15-7-11(16)14-12(17)8-15/h1-4H,5-8,13H2,(H,14,16,17)
InChIKeyQYRQSSPLTDBKTQ-UHFFFAOYSA-N
XLogP-0.40
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075711
4-[(3-amino-4-chlorophenyl)methyl]piperazine-2,6-dione
CID 66084854
[3-[(3,3-diethylazetidin-1-yl)methyl]phenyl]methanamine
CID 79686889
1-[[3-(aminomethyl)phenyl]methyl]-4,4-dimethylpiperidine-2,6-dione
CID 55155375
4-[(3,4-dimethoxyphenyl)methyl]piperazine-2,6-dione
CID 63789962
3-[[3-(aminomethyl)phenyl]methyl]-1-methylimidazolidine-2,4-dione
CID 28824030
[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)phenyl]methanamine
CID 84786236
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
4-[(2-aminophenyl)methyl]piperazine-2,6-dione
CID 66085238
[3-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]methanamine
CID 61440746
2-[[3-(aminomethyl)phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
CID 84793792
1-[[3-(aminomethyl)phenyl]methyl]-3-methylpyridin-2-one
CID 63172505

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione?
The IUPAC name of 4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione (CID 66082913) is 4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione?
The canonical SMILES for 4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione is NCc1cccc(CN2CC(=O)NC(=O)C2)c1.
What is the InChIKey of 4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione?
The InChIKey is QYRQSSPLTDBKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-5-9-2-1-3-10(4-9)6-15-7-11(16)14-12(17)8-15/h1-4H,5-8,13H2,(H,14,16,17).
What are the key properties of 4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione?
4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione has a molecular weight of 233.27 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)phenyl]methyl]piperazine-2,6-dione is sourced from PubChem (CID 66082913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).