1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine

C12H18ClN3 — CID 81238657

IUPAC1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine
SMILESCc1cc(N2CCN(C)CC2)c(CCl)cn1
InChIInChI=1S/C12H18ClN3/c1-10-7-12(11(8-13)9-14-10)16-5-3-15(2)4-6-16/h7,9H,3-6,8H2,1-2H3
InChIKeyJUHQVICJGHQSAE-UHFFFAOYSA-N
MW239.75 g/mol
LogP1.88
Rot. Bonds2

About 1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine

1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine (PubChem CID 81238657) has the molecular formula C12H18ClN3 and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine
PubChem CID81238657
Molecular FormulaC12H18ClN3
Molecular Weight239.75 g/mol
Exact Mass239.12
IUPAC Name1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine
SMILESCc1cc(N2CCN(C)CC2)c(CCl)cn1
InChIInChI=1S/C12H18ClN3/c1-10-7-12(11(8-13)9-14-10)16-5-3-15(2)4-6-16/h7,9H,3-6,8H2,1-2H3
InChIKeyJUHQVICJGHQSAE-UHFFFAOYSA-N
XLogP1.88
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 51.88
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-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine?
The IUPAC name of 1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine (CID 81238657) is 1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine.
What is the SMILES notation for 1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine?
The canonical SMILES for 1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine is Cc1cc(N2CCN(C)CC2)c(CCl)cn1.
What is the InChIKey of 1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine?
The InChIKey is JUHQVICJGHQSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3/c1-10-7-12(11(8-13)9-14-10)16-5-3-15(2)4-6-16/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine?
1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine has a molecular weight of 239.75 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)-2-methyl-4-pyridinyl]-4-methylpiperazine is sourced from PubChem (CID 81238657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).