1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine

C15H24ClN3 — CID 81234417

IUPAC1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine
SMILESCCC(C)N1CCN(c2cc(C)ncc2CCl)CC1
InChIInChI=1S/C15H24ClN3/c1-4-13(3)18-5-7-19(8-6-18)15-9-12(2)17-11-14(15)10-16/h9,11,13H,4-8,10H2,1-3H3
InChIKeyRCRSWMDFNKAXIE-UHFFFAOYSA-N
MW281.83 g/mol
LogP3.05
Rot. Bonds4

About 1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine

1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine (PubChem CID 81234417) has the molecular formula C15H24ClN3 and a molecular weight of 281.83 g/mol. Its IUPAC name is 1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine.

Molecular Properties

Compound Name1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine
PubChem CID81234417
Molecular FormulaC15H24ClN3
Molecular Weight281.83 g/mol
Exact Mass281.17
IUPAC Name1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine
SMILESCCC(C)N1CCN(c2cc(C)ncc2CCl)CC1
InChIInChI=1S/C15H24ClN3/c1-4-13(3)18-5-7-19(8-6-18)15-9-12(2)17-11-14(15)10-16/h9,11,13H,4-8,10H2,1-3H3
InChIKeyRCRSWMDFNKAXIE-UHFFFAOYSA-N
XLogP3.05
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine?
The IUPAC name of 1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine (CID 81234417) is 1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine.
What is the SMILES notation for 1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine?
The canonical SMILES for 1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine is CCC(C)N1CCN(c2cc(C)ncc2CCl)CC1.
What is the InChIKey of 1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine?
The InChIKey is RCRSWMDFNKAXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3/c1-4-13(3)18-5-7-19(8-6-18)15-9-12(2)17-11-14(15)10-16/h9,11,13H,4-8,10H2,1-3H3.
What are the key properties of 1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine?
1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine has a molecular weight of 281.83 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[5-(chloromethyl)-2-methyl-4-pyridinyl]piperazine is sourced from PubChem (CID 81234417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).