2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one

C13H23N3O — CID 62850844

IUPAC2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one
SMILESCCCNC(Cn1ncccc1=O)C(C)(C)C
InChIInChI=1S/C13H23N3O/c1-5-8-14-11(13(2,3)4)10-16-12(17)7-6-9-15-16/h6-7,9,11,14H,5,8,10H2,1-4H3
InChIKeyPIGINSLQQRNXJI-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.66
Rot. Bonds5

About 2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one

2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one (PubChem CID 62850844) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one
PubChem CID62850844
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one
SMILESCCCNC(Cn1ncccc1=O)C(C)(C)C
InChIInChI=1S/C13H23N3O/c1-5-8-14-11(13(2,3)4)10-16-12(17)7-6-9-15-16/h6-7,9,11,14H,5,8,10H2,1-4H3
InChIKeyPIGINSLQQRNXJI-UHFFFAOYSA-N
XLogP1.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one?
The IUPAC name of 2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one (CID 62850844) is 2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one.
What is the SMILES notation for 2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one?
The canonical SMILES for 2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one is CCCNC(Cn1ncccc1=O)C(C)(C)C.
What is the InChIKey of 2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one?
The InChIKey is PIGINSLQQRNXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-5-8-14-11(13(2,3)4)10-16-12(17)7-6-9-15-16/h6-7,9,11,14H,5,8,10H2,1-4H3.
What are the key properties of 2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one?
2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one has a molecular weight of 237.35 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-2-(propylamino)butyl]pyridazin-3-one is sourced from PubChem (CID 62850844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).