4-[(1R)-1-piperazin-1-ylethyl]benzonitrile

C13H17N3 — CID 93464434

IUPAC4-[(1R)-1-piperazin-1-ylethyl]benzonitrile
SMILESC[C@H](c1ccc(C#N)cc1)N1CCNCC1
InChIInChI=1S/C13H17N3/c1-11(16-8-6-15-7-9-16)13-4-2-12(10-14)3-5-13/h2-5,11,15H,6-9H2,1H3/t11-/m1/s1
InChIKeyZKWRJBRTBAQSRG-LLVKDONJSA-N
MW215.30 g/mol
LogP1.52
Rot. Bonds2

About 4-[(1R)-1-piperazin-1-ylethyl]benzonitrile

4-[(1R)-1-piperazin-1-ylethyl]benzonitrile (PubChem CID 93464434) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-[(1R)-1-piperazin-1-ylethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-piperazin-1-ylethyl]benzonitrile
PubChem CID93464434
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-[(1R)-1-piperazin-1-ylethyl]benzonitrile
SMILESC[C@H](c1ccc(C#N)cc1)N1CCNCC1
InChIInChI=1S/C13H17N3/c1-11(16-8-6-15-7-9-16)13-4-2-12(10-14)3-5-13/h2-5,11,15H,6-9H2,1H3/t11-/m1/s1
InChIKeyZKWRJBRTBAQSRG-LLVKDONJSA-N
XLogP1.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[4-(azetidin-3-yl)piperazin-1-yl]ethyl]benzonitrile
CID 66203853
4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
CID 171272506
1-[(1S)-1-phenylethyl]piperazine;dihydrochloride
CID 57383523
4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile
CID 63596877
1-[1-(3,4-diiodophenyl)ethyl]piperazine
CID 118911318
1-[(1R)-1-(4-methoxyphenyl)ethyl]piperazine
CID 7047764
1-[1-[4-(4-fluorophenyl)phenyl]ethyl]piperazine
CID 22760403
4-(1-piperazin-1-ylethyl)benzaldehyde
CID 105473045
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285206
1-[(1R)-1-(4-ethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171287082
4-[(R)-cyclopropyl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171285146
1-[(1S)-1-pyridin-4-ylethyl]piperazine;dihydrochloride
CID 171274136

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-piperazin-1-ylethyl]benzonitrile?
The IUPAC name of 4-[(1R)-1-piperazin-1-ylethyl]benzonitrile (CID 93464434) is 4-[(1R)-1-piperazin-1-ylethyl]benzonitrile.
What is the SMILES notation for 4-[(1R)-1-piperazin-1-ylethyl]benzonitrile?
The canonical SMILES for 4-[(1R)-1-piperazin-1-ylethyl]benzonitrile is C[C@H](c1ccc(C#N)cc1)N1CCNCC1.
What is the InChIKey of 4-[(1R)-1-piperazin-1-ylethyl]benzonitrile?
The InChIKey is ZKWRJBRTBAQSRG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N3/c1-11(16-8-6-15-7-9-16)13-4-2-12(10-14)3-5-13/h2-5,11,15H,6-9H2,1H3/t11-/m1/s1.
What are the key properties of 4-[(1R)-1-piperazin-1-ylethyl]benzonitrile?
4-[(1R)-1-piperazin-1-ylethyl]benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-piperazin-1-ylethyl]benzonitrile is sourced from PubChem (CID 93464434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).