2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one

C12H21N3O — CID 62850873

IUPAC2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one
SMILESCC(C)(C)CCNCCn1ncccc1=O
InChIInChI=1S/C12H21N3O/c1-12(2,3)6-8-13-9-10-15-11(16)5-4-7-14-15/h4-5,7,13H,6,8-10H2,1-3H3
InChIKeyQYJBYUSNWBPHRL-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.27
Rot. Bonds5

About 2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one

2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one (PubChem CID 62850873) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one
PubChem CID62850873
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one
SMILESCC(C)(C)CCNCCn1ncccc1=O
InChIInChI=1S/C12H21N3O/c1-12(2,3)6-8-13-9-10-15-11(16)5-4-7-14-15/h4-5,7,13H,6,8-10H2,1-3H3
InChIKeyQYJBYUSNWBPHRL-UHFFFAOYSA-N
XLogP1.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one?
The IUPAC name of 2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one (CID 62850873) is 2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one.
What is the SMILES notation for 2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one?
The canonical SMILES for 2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one is CC(C)(C)CCNCCn1ncccc1=O.
What is the InChIKey of 2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one?
The InChIKey is QYJBYUSNWBPHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-12(2,3)6-8-13-9-10-15-11(16)5-4-7-14-15/h4-5,7,13H,6,8-10H2,1-3H3.
What are the key properties of 2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one?
2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one has a molecular weight of 223.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethylbutylamino)ethyl]pyridazin-3-one is sourced from PubChem (CID 62850873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).