2-[3-(3-aminophenyl)propyl]pyridazin-3-one

C13H15N3O — CID 113384360

IUPAC2-[3-(3-aminophenyl)propyl]pyridazin-3-one
SMILESNc1cccc(CCCn2ncccc2=O)c1
InChIInChI=1S/C13H15N3O/c14-12-6-1-4-11(10-12)5-3-9-16-13(17)7-2-8-15-16/h1-2,4,6-8,10H,3,5,9,14H2
InChIKeyLMIXBOXIVBOANQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.46
Rot. Bonds4

About 2-[3-(3-aminophenyl)propyl]pyridazin-3-one

2-[3-(3-aminophenyl)propyl]pyridazin-3-one (PubChem CID 113384360) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[3-(3-aminophenyl)propyl]pyridazin-3-one.

Molecular Properties

Compound Name2-[3-(3-aminophenyl)propyl]pyridazin-3-one
PubChem CID113384360
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-[3-(3-aminophenyl)propyl]pyridazin-3-one
SMILESNc1cccc(CCCn2ncccc2=O)c1
InChIInChI=1S/C13H15N3O/c14-12-6-1-4-11(10-12)5-3-9-16-13(17)7-2-8-15-16/h1-2,4,6-8,10H,3,5,9,14H2
InChIKeyLMIXBOXIVBOANQ-UHFFFAOYSA-N
XLogP1.46
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-aminophenyl)propyl]-5-bromopyridin-2-one
CID 113384354
2-[3-(benzenesulfonyl)propyl]pyridazin-3-one
CID 99844129
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
2-[5-(3-aminophenyl)pentyl]isoindole-1,3-dione
CID 122510336
3-(3-aminophenyl)propan-1-ol
CID 10103334
3-(3-fluoropropyl)aniline
CID 83855660
3-(3-aminophenyl)-1-(1-methylimidazol-2-yl)propan-1-one
CID 82474092
3-[3-(4-propylpiperazin-1-yl)propyl]aniline
CID 115341726
3-pentylaniline
CID 19911390
5-(3-aminophenyl)pentanal
CID 54510654
3-(6-oxopyridazin-1-yl)propanoic acid
CID 62850301
3-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]aniline
CID 115342167

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenyl)propyl]pyridazin-3-one?
The IUPAC name of 2-[3-(3-aminophenyl)propyl]pyridazin-3-one (CID 113384360) is 2-[3-(3-aminophenyl)propyl]pyridazin-3-one.
What is the SMILES notation for 2-[3-(3-aminophenyl)propyl]pyridazin-3-one?
The canonical SMILES for 2-[3-(3-aminophenyl)propyl]pyridazin-3-one is Nc1cccc(CCCn2ncccc2=O)c1.
What is the InChIKey of 2-[3-(3-aminophenyl)propyl]pyridazin-3-one?
The InChIKey is LMIXBOXIVBOANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-12-6-1-4-11(10-12)5-3-9-16-13(17)7-2-8-15-16/h1-2,4,6-8,10H,3,5,9,14H2.
What are the key properties of 2-[3-(3-aminophenyl)propyl]pyridazin-3-one?
2-[3-(3-aminophenyl)propyl]pyridazin-3-one has a molecular weight of 229.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminophenyl)propyl]pyridazin-3-one is sourced from PubChem (CID 113384360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).