2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile

C13H16ClN3 — CID 82511750

IUPAC2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC(CN1CCNCC1)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3/c14-13-3-1-2-11(8-13)12(9-15)10-17-6-4-16-5-7-17/h1-3,8,12,16H,4-7,10H2
InChIKeyVMJCVKRYXGYULI-UHFFFAOYSA-N
MW249.75 g/mol
LogP1.85
Rot. Bonds3

About 2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile

2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile (PubChem CID 82511750) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile
PubChem CID82511750
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile
SMILESN#CC(CN1CCNCC1)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3/c14-13-3-1-2-11(8-13)12(9-15)10-17-6-4-16-5-7-17/h1-3,8,12,16H,4-7,10H2
InChIKeyVMJCVKRYXGYULI-UHFFFAOYSA-N
XLogP1.85
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 82511749
1-[(1S)-1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-4-methylpiperazine
CID 129365376
1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 11383887
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
2-(3-chlorophenyl)-4-piperazin-1-ylbutanoic acid
CID 172688988
1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171286216
(3R)-3-(3-chlorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189010
3-(5-oxo-1,4-diazepan-1-yl)-2-phenylpropanenitrile
CID 64535956
2-(3-chlorophenyl)pent-4-enenitrile
CID 14326072
2-(3-chlorophenyl)-3-trimethylsilylpropanenitrile
CID 11031921
(2R)-2-(3-chlorophenyl)-4,4,4-trifluorobutanenitrile
CID 125483548
N-[(3-chlorophenyl)methyl]-1-piperazin-1-ylpropan-2-amine
CID 91802765

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile?
The IUPAC name of 2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile (CID 82511750) is 2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile?
The canonical SMILES for 2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile is N#CC(CN1CCNCC1)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile?
The InChIKey is VMJCVKRYXGYULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c14-13-3-1-2-11(8-13)12(9-15)10-17-6-4-16-5-7-17/h1-3,8,12,16H,4-7,10H2.
What are the key properties of 2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile?
2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile has a molecular weight of 249.75 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile is sourced from PubChem (CID 82511750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).