3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine

C17H20ClN3 — CID 61255755

IUPAC3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine
SMILESClCc1ccc(N2CCC(Cc3ccccc3)CC2)nn1
InChIInChI=1S/C17H20ClN3/c18-13-16-6-7-17(20-19-16)21-10-8-15(9-11-21)12-14-4-2-1-3-5-14/h1-7,15H,8-13H2
InChIKeyXRPZMJCWIRQEMK-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.67
Rot. Bonds4

About 3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine

3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine (PubChem CID 61255755) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine
PubChem CID61255755
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine
SMILESClCc1ccc(N2CCC(Cc3ccccc3)CC2)nn1
InChIInChI=1S/C17H20ClN3/c18-13-16-6-7-17(20-19-16)21-10-8-15(9-11-21)12-14-4-2-1-3-5-14/h1-7,15H,8-13H2
InChIKeyXRPZMJCWIRQEMK-UHFFFAOYSA-N
XLogP3.67
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperidin-1-yl)-5-(chloromethyl)pyridine
CID 61255545
3-(chloromethyl)-6-(4-cyclopropylpiperazin-1-yl)pyridazine
CID 61445366
6-(4-benzylpiperidin-1-yl)-N-pyrimidin-2-ylpyridazine-3-carboxamide
CID 121028453
3-(chloromethyl)-6-(3-methylpyrrolidin-1-yl)pyridazine
CID 61257627
2-(4-benzylpiperidin-1-yl)-6-chloropyridin-4-amine
CID 104918666
methyl N-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]carbamate
CID 113044887
N-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-methylpropanamide
CID 113044874
6-(4-benzylpiperidin-1-yl)-N-pyridin-2-ylpyridazine-3-carboxamide
CID 121028359
2-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-(4-chlorophenyl)ethanethioamide
CID 42624830
6-(4-benzylpiperidin-1-yl)-N-naphthalen-1-ylpyridazine-3-carboxamide
CID 121028392
6-(4-benzylpiperidin-1-yl)-N-cyclohexylpyridazine-3-carboxamide
CID 121028303
1-[6-(chloromethyl)pyridazin-3-yl]-N,N-dimethylpyrrolidin-3-amine
CID 63165035

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine (CID 61255755) is 3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine is ClCc1ccc(N2CCC(Cc3ccccc3)CC2)nn1.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine?
The InChIKey is XRPZMJCWIRQEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c18-13-16-6-7-17(20-19-16)21-10-8-15(9-11-21)12-14-4-2-1-3-5-14/h1-7,15H,8-13H2.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine?
3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine has a molecular weight of 301.82 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-6-(chloromethyl)pyridazine is sourced from PubChem (CID 61255755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).