5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one

C16H21N3O2 — CID 103222940

IUPAC5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one
SMILESCc1cc(C)cc(Cn2ncc(OCC(C)N)cc2=O)c1
InChIInChI=1S/C16H21N3O2/c1-11-4-12(2)6-14(5-11)9-19-16(20)7-15(8-18-19)21-10-13(3)17/h4-8,13H,9-10,17H2,1-3H3
InChIKeyNMVWNHLVNLJSEZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.63
Rot. Bonds5

About 5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one

5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one (PubChem CID 103222940) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one
PubChem CID103222940
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one
SMILESCc1cc(C)cc(Cn2ncc(OCC(C)N)cc2=O)c1
InChIInChI=1S/C16H21N3O2/c1-11-4-12(2)6-14(5-11)9-19-16(20)7-15(8-18-19)21-10-13(3)17/h4-8,13H,9-10,17H2,1-3H3
InChIKeyNMVWNHLVNLJSEZ-UHFFFAOYSA-N
XLogP1.63
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one?
The IUPAC name of 5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one (CID 103222940) is 5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one?
The canonical SMILES for 5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one is Cc1cc(C)cc(Cn2ncc(OCC(C)N)cc2=O)c1.
What is the InChIKey of 5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one?
The InChIKey is NMVWNHLVNLJSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-4-12(2)6-14(5-11)9-19-16(20)7-15(8-18-19)21-10-13(3)17/h4-8,13H,9-10,17H2,1-3H3.
What are the key properties of 5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one?
5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one has a molecular weight of 287.36 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopropoxy)-2-[(3,5-dimethylphenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 103222940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).