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

C13H19N3O — CID 54773617

IUPAC4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1ccccc1N
InChIInChI=1S/C13H19N3O/c1-13(2)12(17)15-7-8-16(13)9-10-5-3-4-6-11(10)14/h3-6H,7-9,14H2,1-2H3,(H,15,17)
InChIKeyKGBKPBJLTWPUAO-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.98
Rot. Bonds2

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

4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one (PubChem CID 54773617) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one
PubChem CID54773617
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1Cc1ccccc1N
InChIInChI=1S/C13H19N3O/c1-13(2)12(17)15-7-8-16(13)9-10-5-3-4-6-11(10)14/h3-6H,7-9,14H2,1-2H3,(H,15,17)
InChIKeyKGBKPBJLTWPUAO-UHFFFAOYSA-N
XLogP0.98
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one (CID 54773617) is 4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1Cc1ccccc1N.
What is the InChIKey of 4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is KGBKPBJLTWPUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-13(2)12(17)15-7-8-16(13)9-10-5-3-4-6-11(10)14/h3-6H,7-9,14H2,1-2H3,(H,15,17).
What are the key properties of 4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one?
4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 233.31 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 54773617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).