1-benzyl-4-[(3-chlorophenyl)methyl]piperazine

C18H21ClN2 — CID 765219

IUPAC1-benzyl-4-[(3-chlorophenyl)methyl]piperazine
SMILESClc1cccc(CN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H21ClN2/c19-18-8-4-7-17(13-18)15-21-11-9-20(10-12-21)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyNYHLRHXPYWIJDJ-UHFFFAOYSA-N
MW300.83 g/mol
LogP3.66
Rot. Bonds4

About 1-benzyl-4-[(3-chlorophenyl)methyl]piperazine

1-benzyl-4-[(3-chlorophenyl)methyl]piperazine (PubChem CID 765219) has the molecular formula C18H21ClN2 and a molecular weight of 300.83 g/mol. Its IUPAC name is 1-benzyl-4-[(3-chlorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(3-chlorophenyl)methyl]piperazine
PubChem CID765219
Molecular FormulaC18H21ClN2
Molecular Weight300.83 g/mol
Exact Mass300.14
IUPAC Name1-benzyl-4-[(3-chlorophenyl)methyl]piperazine
SMILESClc1cccc(CN2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H21ClN2/c19-18-8-4-7-17(13-18)15-21-11-9-20(10-12-21)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyNYHLRHXPYWIJDJ-UHFFFAOYSA-N
XLogP3.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3-chlorophenyl)methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(3-chlorophenyl)methyl]piperazine (CID 765219) is 1-benzyl-4-[(3-chlorophenyl)methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(3-chlorophenyl)methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(3-chlorophenyl)methyl]piperazine is Clc1cccc(CN2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 1-benzyl-4-[(3-chlorophenyl)methyl]piperazine?
The InChIKey is NYHLRHXPYWIJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2/c19-18-8-4-7-17(13-18)15-21-11-9-20(10-12-21)14-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2.
What are the key properties of 1-benzyl-4-[(3-chlorophenyl)methyl]piperazine?
1-benzyl-4-[(3-chlorophenyl)methyl]piperazine has a molecular weight of 300.83 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3-chlorophenyl)methyl]piperazine is sourced from PubChem (CID 765219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).