4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione

C13H17N3O3 — CID 66085454

IUPAC4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione
SMILESNCc1ccccc1OCCN1CC(=O)NC(=O)C1
InChIInChI=1S/C13H17N3O3/c14-7-10-3-1-2-4-11(10)19-6-5-16-8-12(17)15-13(18)9-16/h1-4H,5-9,14H2,(H,15,17,18)
InChIKeyBPBZTIGMILVVDY-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.52
Rot. Bonds5

About 4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione

4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione (PubChem CID 66085454) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione
PubChem CID66085454
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione
SMILESNCc1ccccc1OCCN1CC(=O)NC(=O)C1
InChIInChI=1S/C13H17N3O3/c14-7-10-3-1-2-4-11(10)19-6-5-16-8-12(17)15-13(18)9-16/h1-4H,5-9,14H2,(H,15,17,18)
InChIKeyBPBZTIGMILVVDY-UHFFFAOYSA-N
XLogP-0.52
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione (CID 66085454) is 4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione is NCc1ccccc1OCCN1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione?
The InChIKey is BPBZTIGMILVVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c14-7-10-3-1-2-4-11(10)19-6-5-16-8-12(17)15-13(18)9-16/h1-4H,5-9,14H2,(H,15,17,18).
What are the key properties of 4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione?
4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione has a molecular weight of 263.30 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(aminomethyl)phenoxy]ethyl]piperazine-2,6-dione is sourced from PubChem (CID 66085454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).