2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one

C14H17N3O2 — CID 106548303

IUPAC2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CCCOc2cccc(N)c2)c(=O)c1
InChIInChI=1S/C14H17N3O2/c1-11-8-14(18)17(16-10-11)6-3-7-19-13-5-2-4-12(15)9-13/h2,4-5,8-10H,3,6-7,15H2,1H3
InChIKeyJBFLVTMQYYJKCK-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.60
Rot. Bonds5

About 2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one

2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one (PubChem CID 106548303) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one
PubChem CID106548303
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one
SMILESCc1cnn(CCCOc2cccc(N)c2)c(=O)c1
InChIInChI=1S/C14H17N3O2/c1-11-8-14(18)17(16-10-11)6-3-7-19-13-5-2-4-12(15)9-13/h2,4-5,8-10H,3,6-7,15H2,1H3
InChIKeyJBFLVTMQYYJKCK-UHFFFAOYSA-N
XLogP1.60
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propoxy]aniline
CID 62128994
2-(4-aminobutyl)-5-methylpyridazin-3-one
CID 106548370
2-(2-aminooxyethyl)-5-methylpyridazin-3-one
CID 131207528
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
2-[3-(4-aminophenoxy)propyl]-5-(dimethylamino)pyridazin-3-one
CID 114393508
1-[2-(3-aminophenoxy)ethyl]-6-methylpyridin-2-one
CID 60875846
3-(3-pyrazol-1-ylpropoxy)aniline
CID 43174290
2-(2-methoxyethyl)-5-methylpyridazin-3-one
CID 131063338
1-[3-(3-aminophenoxy)propyl]-3-methylimidazol-2-one
CID 80579175
1-[3-(3-aminophenoxy)propyl]pyrrolidin-2-one
CID 43365688
1-[3-(3-aminophenoxy)propyl]-5-chloropyridin-2-one
CID 82151863
2-[2-(2,5-dimethylphenoxy)ethyl]-5-methylpyridazin-3-one
CID 154754926

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one (CID 106548303) is 2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one is Cc1cnn(CCCOc2cccc(N)c2)c(=O)c1.
What is the InChIKey of 2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one?
The InChIKey is JBFLVTMQYYJKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11-8-14(18)17(16-10-11)6-3-7-19-13-5-2-4-12(15)9-13/h2,4-5,8-10H,3,6-7,15H2,1H3.
What are the key properties of 2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one?
2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one has a molecular weight of 259.31 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-aminophenoxy)propyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 106548303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).