5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one

C13H21BrN4O2 — CID 114444385

IUPAC5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(N2CCCCC2CN)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O2/c1-20-7-6-18-13(19)12(14)11(9-16-18)17-5-3-2-4-10(17)8-15/h9-10H,2-8,15H2,1H3
InChIKeyNJIRMRKHZGPTEA-UHFFFAOYSA-N
MW345.24 g/mol
LogP0.97
Rot. Bonds5

About 5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one

5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one (PubChem CID 114444385) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
PubChem CID114444385
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
SMILESCOCCn1ncc(N2CCCCC2CN)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O2/c1-20-7-6-18-13(19)12(14)11(9-16-18)17-5-3-2-4-10(17)8-15/h9-10H,2-8,15H2,1H3
InChIKeyNJIRMRKHZGPTEA-UHFFFAOYSA-N
XLogP0.97
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(aminomethyl)pyrrolidin-1-yl]-4-bromo-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114446910
4-chloro-2-(2-methoxyethyl)-5-[2-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114446982
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114445372
4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444913
5-[2-(1-aminoethyl)morpholin-4-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446970
5-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
CID 114447138
5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114446142
5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
CID 103442526
4-bromo-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114436041
4-chloro-2-(2-methoxyethyl)-5-[(1-methylpiperidin-2-yl)methylamino]pyridazin-3-one
CID 114436261
4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114440168
4-bromo-5-(2-cyclopropylpropylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114442181

Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one?
The IUPAC name of 5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one (CID 114444385) is 5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one.
What is the SMILES notation for 5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one?
The canonical SMILES for 5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one is COCCn1ncc(N2CCCCC2CN)c(Br)c1=O.
What is the InChIKey of 5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one?
The InChIKey is NJIRMRKHZGPTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-20-7-6-18-13(19)12(14)11(9-16-18)17-5-3-2-4-10(17)8-15/h9-10H,2-8,15H2,1H3.
What are the key properties of 5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one?
5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one has a molecular weight of 345.24 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)piperidin-1-yl]-4-bromo-2-(2-methoxyethyl)pyridazin-3-one is sourced from PubChem (CID 114444385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).