1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane

C11H17ClN4 — CID 61255108

IUPAC1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2ccc(CCl)nn2)CC1
InChIInChI=1S/C11H17ClN4/c1-15-5-2-6-16(8-7-15)11-4-3-10(9-12)13-14-11/h3-4H,2,5-9H2,1H3
InChIKeyBMKRXTFIZVYUKY-UHFFFAOYSA-N
MW240.74 g/mol
LogP1.36
Rot. Bonds2

About 1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane

1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane (PubChem CID 61255108) has the molecular formula C11H17ClN4 and a molecular weight of 240.74 g/mol. Its IUPAC name is 1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane
PubChem CID61255108
Molecular FormulaC11H17ClN4
Molecular Weight240.74 g/mol
Exact Mass240.11
IUPAC Name1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2ccc(CCl)nn2)CC1
InChIInChI=1S/C11H17ClN4/c1-15-5-2-6-16(8-7-15)11-4-3-10(9-12)13-14-11/h3-4H,2,5-9H2,1H3
InChIKeyBMKRXTFIZVYUKY-UHFFFAOYSA-N
XLogP1.36
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.74
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(azetidin-1-yl)-6-(chloromethyl)pyridazine
CID 130548160
4-[6-(chloromethyl)pyridazin-3-yl]-1,4-thiazepane
CID 61419469
3-(chloromethyl)-6-(3,3,4-trimethylpiperazin-1-yl)pyridazine
CID 63634840
3-(chloromethyl)-6-(4-cyclopropylpiperazin-1-yl)pyridazine
CID 61445366
4-[6-(chloromethyl)pyridazin-3-yl]morpholine;hydrochloride
CID 82036401
3-(chloromethyl)-6-(4-ethylpiperidin-1-yl)pyridazine
CID 61421837
2-[4-[6-(chloromethyl)pyridazin-3-yl]piperazin-1-yl]-1,3-thiazole
CID 61256786
3-[(1-methylpiperidin-4-yl)methyl]-6-pyrrolidin-1-ylpyridazine
CID 95846220
3-(chloromethyl)-6-(3-methylpyrrolidin-1-yl)pyridazine
CID 61257627
4-[6-(chloromethyl)pyridazin-3-yl]-2,6-dimethylmorpholine
CID 61257804
1-[6-(chloromethyl)pyridazin-3-yl]-N,N-dimethylpyrrolidin-3-amine
CID 63165035
6-(4-methylpiperazin-1-yl)pyridazin-3-amine;hydrochloride
CID 127262604

Frequently Asked Questions

What is the IUPAC name of 1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane (CID 61255108) is 1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane is CN1CCCN(c2ccc(CCl)nn2)CC1.
What is the InChIKey of 1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane?
The InChIKey is BMKRXTFIZVYUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4/c1-15-5-2-6-16(8-7-15)11-4-3-10(9-12)13-14-11/h3-4H,2,5-9H2,1H3.
What are the key properties of 1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane?
1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane has a molecular weight of 240.74 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(chloromethyl)pyridazin-3-yl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 61255108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).