2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile

C14H17N3 — CID 171275414

IUPAC2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
SMILESC=C[C@@H](c1ccccc1C#N)N1CCNCC1
InChIInChI=1S/C14H17N3/c1-2-14(17-9-7-16-8-10-17)13-6-4-3-5-12(13)11-15/h2-6,14,16H,1,7-10H2/t14-/m0/s1
InChIKeyFBLGOLLZIWPJCZ-AWEZNQCLSA-N
MW227.31 g/mol
LogP1.69
Rot. Bonds3

About 2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile

2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile (PubChem CID 171275414) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
PubChem CID171275414
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
SMILESC=C[C@@H](c1ccccc1C#N)N1CCNCC1
InChIInChI=1S/C14H17N3/c1-2-14(17-9-7-16-8-10-17)13-6-4-3-5-12(13)11-15/h2-6,14,16H,1,7-10H2/t14-/m0/s1
InChIKeyFBLGOLLZIWPJCZ-AWEZNQCLSA-N
XLogP1.69
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 131622980
1-[(1R)-1-(2-fluorophenyl)prop-2-enyl]piperazine
CID 102231371
2-[amino(piperazin-1-yl)methyl]benzonitrile
CID 174969861
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171288074
1-[(1R)-1-(2-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171294072
1-[1-(2-phenylphenyl)prop-2-enyl]piperazine
CID 67317637
1-[(1R)-1-naphthalen-1-ylprop-2-enyl]piperazine;dihydrochloride
CID 171294037
2-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171275417
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171288069
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile
CID 171189088
3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
CID 171287601
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171298918

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
The IUPAC name of 2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile (CID 171275414) is 2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile.
What is the SMILES notation for 2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
The canonical SMILES for 2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile is C=C[C@@H](c1ccccc1C#N)N1CCNCC1.
What is the InChIKey of 2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
The InChIKey is FBLGOLLZIWPJCZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17N3/c1-2-14(17-9-7-16-8-10-17)13-6-4-3-5-12(13)11-15/h2-6,14,16H,1,7-10H2/t14-/m0/s1.
What are the key properties of 2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile?
2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile has a molecular weight of 227.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile is sourced from PubChem (CID 171275414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).