2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

C15H19N3O3 — CID 63271389

IUPAC2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(CCCOc2ccccc2N)[nH]c1=O
InChIInChI=1S/C15H19N3O3/c1-10-11(2)15(20)18(17-14(10)19)8-5-9-21-13-7-4-3-6-12(13)16/h3-4,6-7H,5,8-9,16H2,1-2H3,(H,17,19)
InChIKeyBPUNHPLZHPDPDB-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.20
Rot. Bonds5

About 2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (PubChem CID 63271389) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
PubChem CID63271389
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(CCCOc2ccccc2N)[nH]c1=O
InChIInChI=1S/C15H19N3O3/c1-10-11(2)15(20)18(17-14(10)19)8-5-9-21-13-7-4-3-6-12(13)16/h3-4,6-7H,5,8-9,16H2,1-2H3,(H,17,19)
InChIKeyBPUNHPLZHPDPDB-UHFFFAOYSA-N
XLogP1.20
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione 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-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (CID 63271389) is 2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is Cc1c(C)c(=O)n(CCCOc2ccccc2N)[nH]c1=O.
What is the InChIKey of 2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The InChIKey is BPUNHPLZHPDPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-10-11(2)15(20)18(17-14(10)19)8-5-9-21-13-7-4-3-6-12(13)16/h3-4,6-7H,5,8-9,16H2,1-2H3,(H,17,19).
What are the key properties of 2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione has a molecular weight of 289.33 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminophenoxy)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is sourced from PubChem (CID 63271389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).