1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane

C13H22N4 — CID 116972621

IUPAC1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane
SMILESCC(C)Cc1ccc(N2CCCNCC2)nn1
InChIInChI=1S/C13H22N4/c1-11(2)10-12-4-5-13(16-15-12)17-8-3-6-14-7-9-17/h4-5,11,14H,3,6-10H2,1-2H3
InChIKeyBSHGVOSJBPDYIS-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.47
Rot. Bonds3

About 1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane

1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane (PubChem CID 116972621) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane
PubChem CID116972621
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane
SMILESCC(C)Cc1ccc(N2CCCNCC2)nn1
InChIInChI=1S/C13H22N4/c1-11(2)10-12-4-5-13(16-15-12)17-8-3-6-14-7-9-17/h4-5,11,14H,3,6-10H2,1-2H3
InChIKeyBSHGVOSJBPDYIS-UHFFFAOYSA-N
XLogP1.47
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[6-(2-methylpropyl)pyridazin-3-yl]piperazin-1-yl]ethanamine
CID 116972594
2-[6-(2-methylpropyl)pyridazin-3-yl]-2,7-diazaspiro[4.4]nonane
CID 116973150
1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane
CID 56770685
1-(5-methoxy-2-pyridinyl)-1,4-diazepane
CID 83848456
3-(azetidin-1-yl)-6-(chloromethyl)pyridazine
CID 130548160
[4-[6-(2-methylpropyl)pyridazin-3-yl]morpholin-2-yl]methanamine
CID 116972571
6-(2-methylpropyl)-N-piperidin-4-ylpyridazin-3-amine
CID 116971030
1-(5-methylpyridazin-3-yl)-1,4-diazepane
CID 106549205
3-(4-ethoxyphenyl)-6-piperazin-1-ylpyridazine
CID 52903948
N-[(6-morpholin-4-ylpyridazin-3-yl)methyl]propan-2-amine
CID 62284394
3-(2,2-difluoroethoxy)-6-piperazin-1-ylpyridazine
CID 126843872
N-methyl-1-[6-[4-(2-methylpropyl)piperazin-1-yl]pyridazin-3-yl]methanamine
CID 62777120

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane?
The IUPAC name of 1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane (CID 116972621) is 1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane is CC(C)Cc1ccc(N2CCCNCC2)nn1.
What is the InChIKey of 1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane?
The InChIKey is BSHGVOSJBPDYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-11(2)10-12-4-5-13(16-15-12)17-8-3-6-14-7-9-17/h4-5,11,14H,3,6-10H2,1-2H3.
What are the key properties of 1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane?
1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane has a molecular weight of 234.35 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane is sourced from PubChem (CID 116972621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).