3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride

C14H19Cl2N3 — CID 171287601

IUPAC3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
SMILESC=C[C@H](c1cccc(C#N)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H17N3.2ClH/c1-2-14(17-8-6-16-7-9-17)13-5-3-4-12(10-13)11-15;;/h2-5,10,14,16H,1,6-9H2;2*1H/t14-;;/m1../s1
InChIKeyVGBYXCXEKJVNBD-FMOMHUKBSA-N
MW300.23 g/mol
LogP2.53
Rot. Bonds3

About 3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride

3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride (PubChem CID 171287601) has the molecular formula C14H19Cl2N3 and a molecular weight of 300.23 g/mol. Its IUPAC name is 3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
PubChem CID171287601
Molecular FormulaC14H19Cl2N3
Molecular Weight300.23 g/mol
Exact Mass299.10
IUPAC Name3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
SMILESC=C[C@H](c1cccc(C#N)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H17N3.2ClH/c1-2-14(17-8-6-16-7-9-17)13-5-3-4-12(10-13)11-15;;/h2-5,10,14,16H,1,6-9H2;2*1H/t14-;;/m1../s1
InChIKeyVGBYXCXEKJVNBD-FMOMHUKBSA-N
XLogP2.53
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171286216
3-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171285428
1-[(1R)-1-(3-phenylphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171295733
1-[(1S)-1-(3-iodophenyl)prop-2-enyl]piperazine
CID 131360304
3-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189051
1-[(1R)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171171215
2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171275414
3-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]benzonitrile
CID 171287618
3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
CID 171287624
3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile
CID 171303452
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzonitrile;dihydrochloride
CID 171287621
1-[(1S)-1-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171273419

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride?
The IUPAC name of 3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride (CID 171287601) is 3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride?
The canonical SMILES for 3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride is C=C[C@H](c1cccc(C#N)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride?
The InChIKey is VGBYXCXEKJVNBD-FMOMHUKBSA-N. The full InChI is InChI=1S/C14H17N3.2ClH/c1-2-14(17-8-6-16-7-9-17)13-5-3-4-12(10-13)11-15;;/h2-5,10,14,16H,1,6-9H2;2*1H/t14-;;/m1../s1.
What are the key properties of 3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride?
3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride has a molecular weight of 300.23 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171287601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).