1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine

C13H20ClN3 — CID 61255536

IUPAC1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine
SMILESCCCN1CCN(c2ccnc(CCl)c2)CC1
InChIInChI=1S/C13H20ClN3/c1-2-5-16-6-8-17(9-7-16)13-3-4-15-12(10-13)11-14/h3-4,10H,2,5-9,11H2,1H3
InChIKeyCLCLZRUMJICZQL-UHFFFAOYSA-N
MW253.78 g/mol
LogP2.35
Rot. Bonds4

About 1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine

1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine (PubChem CID 61255536) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine
PubChem CID61255536
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine
SMILESCCCN1CCN(c2ccnc(CCl)c2)CC1
InChIInChI=1S/C13H20ClN3/c1-2-5-16-6-8-17(9-7-16)13-3-4-15-12(10-13)11-14/h3-4,10H,2,5-9,11H2,1H3
InChIKeyCLCLZRUMJICZQL-UHFFFAOYSA-N
XLogP2.35
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 52.35
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-propylpiperazine?
The IUPAC name of 1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine (CID 61255536) is 1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine.
What is the SMILES notation for 1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine?
The canonical SMILES for 1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine is CCCN1CCN(c2ccnc(CCl)c2)CC1.
What is the InChIKey of 1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine?
The InChIKey is CLCLZRUMJICZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-2-5-16-6-8-17(9-7-16)13-3-4-15-12(10-13)11-14/h3-4,10H,2,5-9,11H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine?
1-[2-(chloromethyl)-4-pyridinyl]-4-propylpiperazine has a molecular weight of 253.78 g/mol, XLogP of 2.35, 4 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-propylpiperazine is sourced from PubChem (CID 61255536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).