4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one

C14H21N3O — CID 63595398

IUPAC4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1CCc1ccc(N)cc1
InChIInChI=1S/C14H21N3O/c1-14(2)13(18)16-8-10-17(14)9-7-11-3-5-12(15)6-4-11/h3-6H,7-10,15H2,1-2H3,(H,16,18)
InChIKeyNUJGGGFAAWUZRV-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.02
Rot. Bonds3

About 4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one

4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one (PubChem CID 63595398) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one
PubChem CID63595398
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1CCc1ccc(N)cc1
InChIInChI=1S/C14H21N3O/c1-14(2)13(18)16-8-10-17(14)9-7-11-3-5-12(15)6-4-11/h3-6H,7-10,15H2,1-2H3,(H,16,18)
InChIKeyNUJGGGFAAWUZRV-UHFFFAOYSA-N
XLogP1.02
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one (CID 63595398) is 4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1CCc1ccc(N)cc1.
What is the InChIKey of 4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is NUJGGGFAAWUZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-14(2)13(18)16-8-10-17(14)9-7-11-3-5-12(15)6-4-11/h3-6H,7-10,15H2,1-2H3,(H,16,18).
What are the key properties of 4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one?
4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 247.34 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)ethyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63595398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).