4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine

C13H19Cl2N3 — CID 63634317

IUPAC4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine
SMILESCCC1CN(c2ncc(CCl)cc2Cl)CCN1C
InChIInChI=1S/C13H19Cl2N3/c1-3-11-9-18(5-4-17(11)2)13-12(15)6-10(7-14)8-16-13/h6,8,11H,3-5,7,9H2,1-2H3
InChIKeyJRMRFEGEKMYIMQ-UHFFFAOYSA-N
MW288.22 g/mol
LogP3.00
Rot. Bonds3

About 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine

4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine (PubChem CID 63634317) has the molecular formula C13H19Cl2N3 and a molecular weight of 288.22 g/mol. Its IUPAC name is 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine.

Molecular Properties

Compound Name4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine
PubChem CID63634317
Molecular FormulaC13H19Cl2N3
Molecular Weight288.22 g/mol
Exact Mass287.10
IUPAC Name4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine
SMILESCCC1CN(c2ncc(CCl)cc2Cl)CCN1C
InChIInChI=1S/C13H19Cl2N3/c1-3-11-9-18(5-4-17(11)2)13-12(15)6-10(7-14)8-16-13/h6,8,11H,3-5,7,9H2,1-2H3
InChIKeyJRMRFEGEKMYIMQ-UHFFFAOYSA-N
XLogP3.00
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.00
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 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine?
The IUPAC name of 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine (CID 63634317) is 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine.
What is the SMILES notation for 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine?
The canonical SMILES for 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine is CCC1CN(c2ncc(CCl)cc2Cl)CCN1C.
What is the InChIKey of 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine?
The InChIKey is JRMRFEGEKMYIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N3/c1-3-11-9-18(5-4-17(11)2)13-12(15)6-10(7-14)8-16-13/h6,8,11H,3-5,7,9H2,1-2H3.
What are the key properties of 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine?
4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine has a molecular weight of 288.22 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(chloromethyl)-2-pyridinyl]-2-ethyl-1-methylpiperazine is sourced from PubChem (CID 63634317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).