1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine

C16H17Cl2N3 — CID 61255753

IUPAC1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine
SMILESClCc1cc(N2CCN(c3ccc(Cl)cc3)CC2)ccn1
InChIInChI=1S/C16H17Cl2N3/c17-12-14-11-16(5-6-19-14)21-9-7-20(8-10-21)15-3-1-13(18)2-4-15/h1-6,11H,7-10,12H2
InChIKeyJBBWAWUIAXMIKN-UHFFFAOYSA-N
MW322.24 g/mol
LogP3.80
Rot. Bonds3

About 1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine

1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine (PubChem CID 61255753) has the molecular formula C16H17Cl2N3 and a molecular weight of 322.24 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine
PubChem CID61255753
Molecular FormulaC16H17Cl2N3
Molecular Weight322.24 g/mol
Exact Mass321.08
IUPAC Name1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine
SMILESClCc1cc(N2CCN(c3ccc(Cl)cc3)CC2)ccn1
InChIInChI=1S/C16H17Cl2N3/c17-12-14-11-16(5-6-19-14)21-9-7-20(8-10-21)15-3-1-13(18)2-4-15/h1-6,11H,7-10,12H2
InChIKeyJBBWAWUIAXMIKN-UHFFFAOYSA-N
XLogP3.80
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 53.80
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-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine?
The IUPAC name of 1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine (CID 61255753) is 1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine.
What is the SMILES notation for 1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine?
The canonical SMILES for 1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine is ClCc1cc(N2CCN(c3ccc(Cl)cc3)CC2)ccn1.
What is the InChIKey of 1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine?
The InChIKey is JBBWAWUIAXMIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3/c17-12-14-11-16(5-6-19-14)21-9-7-20(8-10-21)15-3-1-13(18)2-4-15/h1-6,11H,7-10,12H2.
What are the key properties of 1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine?
1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine has a molecular weight of 322.24 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-pyridinyl]-4-(4-chlorophenyl)piperazine is sourced from PubChem (CID 61255753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).