1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine

C21H27ClN2 — CID 142781333

IUPAC1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine
SMILESCCCCN1CCNCC1Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H27ClN2/c1-2-3-13-24-14-12-23-16-21(24)15-17-4-6-18(7-5-17)19-8-10-20(22)11-9-19/h4-11,21,23H,2-3,12-16H2,1H3
InChIKeyIYJNTCMLQVDBNY-UHFFFAOYSA-N
MW342.91 g/mol
LogP4.62
Rot. Bonds6

About 1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine

1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine (PubChem CID 142781333) has the molecular formula C21H27ClN2 and a molecular weight of 342.91 g/mol. Its IUPAC name is 1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine
PubChem CID142781333
Molecular FormulaC21H27ClN2
Molecular Weight342.91 g/mol
Exact Mass342.19
IUPAC Name1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine
SMILESCCCCN1CCNCC1Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H27ClN2/c1-2-3-13-24-14-12-23-16-21(24)15-17-4-6-18(7-5-17)19-8-10-20(22)11-9-19/h4-11,21,23H,2-3,12-16H2,1H3
InChIKeyIYJNTCMLQVDBNY-UHFFFAOYSA-N
XLogP4.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine?
The IUPAC name of 1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine (CID 142781333) is 1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine is CCCCN1CCNCC1Cc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine?
The InChIKey is IYJNTCMLQVDBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2/c1-2-3-13-24-14-12-23-16-21(24)15-17-4-6-18(7-5-17)19-8-10-20(22)11-9-19/h4-11,21,23H,2-3,12-16H2,1H3.
What are the key properties of 1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine?
1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine has a molecular weight of 342.91 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-(4-chlorophenyl)phenyl]methyl]piperazine is sourced from PubChem (CID 142781333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).