2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile

C19H20ClN3 — CID 8693348

IUPAC2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClN3/c20-19-7-5-16(6-8-19)14-22-9-11-23(12-10-22)15-18-4-2-1-3-17(18)13-21/h1-8H,9-12,14-15H2
InChIKeyAHBCDMZFRWIPOG-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.53
Rot. Bonds4

About 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile

2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 8693348) has the molecular formula C19H20ClN3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID8693348
Molecular FormulaC19H20ClN3
Molecular Weight325.84 g/mol
Exact Mass325.13
IUPAC Name2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H20ClN3/c20-19-7-5-16(6-8-19)14-22-9-11-23(12-10-22)15-18-4-2-1-3-17(18)13-21/h1-8H,9-12,14-15H2
InChIKeyAHBCDMZFRWIPOG-UHFFFAOYSA-N
XLogP3.53
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile
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2-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
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2-[[4-(3-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]methyl]benzonitrile
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2-[[2-[2-(4-chlorophenyl)ethyl]imidazol-1-yl]methyl]benzonitrile
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2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile (CID 8693348) is 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile is N#Cc1ccccc1CN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is AHBCDMZFRWIPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3/c20-19-7-5-16(6-8-19)14-22-9-11-23(12-10-22)15-18-4-2-1-3-17(18)13-21/h1-8H,9-12,14-15H2.
What are the key properties of 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile?
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 325.84 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 8693348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).