2-[4-(2-methylpropylamino)butyl]pyridazin-3-one

C12H21N3O — CID 62849801

IUPAC2-[4-(2-methylpropylamino)butyl]pyridazin-3-one
SMILESCC(C)CNCCCCn1ncccc1=O
InChIInChI=1S/C12H21N3O/c1-11(2)10-13-7-3-4-9-15-12(16)6-5-8-14-15/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3
InChIKeyNZKBVNYRFMBLEI-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.27
Rot. Bonds7

About 2-[4-(2-methylpropylamino)butyl]pyridazin-3-one

2-[4-(2-methylpropylamino)butyl]pyridazin-3-one (PubChem CID 62849801) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[4-(2-methylpropylamino)butyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-(2-methylpropylamino)butyl]pyridazin-3-one
PubChem CID62849801
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-[4-(2-methylpropylamino)butyl]pyridazin-3-one
SMILESCC(C)CNCCCCn1ncccc1=O
InChIInChI=1S/C12H21N3O/c1-11(2)10-13-7-3-4-9-15-12(16)6-5-8-14-15/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3
InChIKeyNZKBVNYRFMBLEI-UHFFFAOYSA-N
XLogP1.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropylamino)butyl]pyridazin-3-one?
The IUPAC name of 2-[4-(2-methylpropylamino)butyl]pyridazin-3-one (CID 62849801) is 2-[4-(2-methylpropylamino)butyl]pyridazin-3-one.
What is the SMILES notation for 2-[4-(2-methylpropylamino)butyl]pyridazin-3-one?
The canonical SMILES for 2-[4-(2-methylpropylamino)butyl]pyridazin-3-one is CC(C)CNCCCCn1ncccc1=O.
What is the InChIKey of 2-[4-(2-methylpropylamino)butyl]pyridazin-3-one?
The InChIKey is NZKBVNYRFMBLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-11(2)10-13-7-3-4-9-15-12(16)6-5-8-14-15/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3.
What are the key properties of 2-[4-(2-methylpropylamino)butyl]pyridazin-3-one?
2-[4-(2-methylpropylamino)butyl]pyridazin-3-one has a molecular weight of 223.32 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropylamino)butyl]pyridazin-3-one is sourced from PubChem (CID 62849801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).