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

C18H20BrClN2 — CID 1351411

IUPAC1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine
SMILESClc1cccc(CN2CCN(Cc3cccc(Br)c3)CC2)c1
InChIInChI=1S/C18H20BrClN2/c19-17-5-1-3-15(11-17)13-21-7-9-22(10-8-21)14-16-4-2-6-18(20)12-16/h1-6,11-12H,7-10,13-14H2
InChIKeyQLJSIDRTXNNOLD-UHFFFAOYSA-N
MW379.73 g/mol
LogP4.42
Rot. Bonds4

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

1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine (PubChem CID 1351411) has the molecular formula C18H20BrClN2 and a molecular weight of 379.73 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine
PubChem CID1351411
Molecular FormulaC18H20BrClN2
Molecular Weight379.73 g/mol
Exact Mass378.05
IUPAC Name1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine
SMILESClc1cccc(CN2CCN(Cc3cccc(Br)c3)CC2)c1
InChIInChI=1S/C18H20BrClN2/c19-17-5-1-3-15(11-17)13-21-7-9-22(10-8-21)14-16-4-2-6-18(20)12-16/h1-6,11-12H,7-10,13-14H2
InChIKeyQLJSIDRTXNNOLD-UHFFFAOYSA-N
XLogP4.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.73
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine?
The IUPAC name of 1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine (CID 1351411) is 1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine is Clc1cccc(CN2CCN(Cc3cccc(Br)c3)CC2)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine?
The InChIKey is QLJSIDRTXNNOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrClN2/c19-17-5-1-3-15(11-17)13-21-7-9-22(10-8-21)14-16-4-2-6-18(20)12-16/h1-6,11-12H,7-10,13-14H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine?
1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine has a molecular weight of 379.73 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-4-[(3-chlorophenyl)methyl]piperazine is sourced from PubChem (CID 1351411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).