1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine

C17H20ClN3 — CID 105067248

IUPAC1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine
SMILESClCc1ccncc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H20ClN3/c18-12-16-6-7-19-13-17(16)21-10-8-20(9-11-21)14-15-4-2-1-3-5-15/h1-7,13H,8-12,14H2
InChIKeyFOBVUSUTVACWLB-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.14
Rot. Bonds4

About 1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine

1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine (PubChem CID 105067248) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine
PubChem CID105067248
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine
SMILESClCc1ccncc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H20ClN3/c18-12-16-6-7-19-13-17(16)21-10-8-20(9-11-21)14-15-4-2-1-3-5-15/h1-7,13H,8-12,14H2
InChIKeyFOBVUSUTVACWLB-UHFFFAOYSA-N
XLogP3.14
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-benzylpiperazin-1-yl)-4-pyridinyl]methanol
CID 105066656
1-benzyl-4-(4-nitro-3-pyridinyl)piperazine
CID 71651530
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
1-[(3-chlorophenyl)methyl]-4-(3-chloro-4-pyridinyl)piperazine
CID 133358248
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
5-(4-benzylpiperazin-1-yl)-8-nitroisoquinoline
CID 17487002
1-benzyl-4-pyridin-3-yl-1,4-diazepane
CID 22053417
2-(4-benzylpiperazin-1-yl)-6-(chloromethyl)pyrazine
CID 66466862
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
[2-(4-benzylpiperazin-1-yl)phenyl]methanol
CID 2741998
2,4,6-tris(4-benzylpiperazin-1-yl)-1,3,5-triazine
CID 3393793
3-chloro-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoquinoline
CID 154878499

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine?
The IUPAC name of 1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine (CID 105067248) is 1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine?
The canonical SMILES for 1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine is ClCc1ccncc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine?
The InChIKey is FOBVUSUTVACWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c18-12-16-6-7-19-13-17(16)21-10-8-20(9-11-21)14-15-4-2-1-3-5-15/h1-7,13H,8-12,14H2.
What are the key properties of 1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine?
1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine has a molecular weight of 301.82 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(chloromethyl)-3-pyridinyl]piperazine is sourced from PubChem (CID 105067248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).