3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile

C17H25N3 — CID 171308837

IUPAC3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
SMILESCCCCC[C@@H](c1cccc(C#N)c1)N1CCNCC1
InChIInChI=1S/C17H25N3/c1-2-3-4-8-17(20-11-9-19-10-12-20)16-7-5-6-15(13-16)14-18/h5-7,13,17,19H,2-4,8-12H2,1H3/t17-/m0/s1
InChIKeyPSFFZWMZMOYILD-KRWDZBQOSA-N
MW271.41 g/mol
LogP3.08
Rot. Bonds6

About 3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile

3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile (PubChem CID 171308837) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
PubChem CID171308837
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
SMILESCCCCC[C@@H](c1cccc(C#N)c1)N1CCNCC1
InChIInChI=1S/C17H25N3/c1-2-3-4-8-17(20-11-9-19-10-12-20)16-7-5-6-15(13-16)14-18/h5-7,13,17,19H,2-4,8-12H2,1H3/t17-/m0/s1
InChIKeyPSFFZWMZMOYILD-KRWDZBQOSA-N
XLogP3.08
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
CID 171287624
3-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189051
1-[(1R)-1-(3-phenylphenyl)hexyl]piperazine
CID 171308361
1-[(1R)-1-(3-phenylphenyl)hexyl]piperazine;dihydrochloride
CID 171308362
1-[(1R)-1-(3-ethoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171307836
1-[(1S)-1-(3-chlorophenyl)pentyl]piperazine;dihydrochloride
CID 171308680
3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile
CID 171303452
2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
CID 171308883
4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol
CID 171307270
1-[(1S)-1-(3,4-difluorophenyl)hexyl]piperazine
CID 171166603
1-[(1S)-1-(3,4-dibromophenyl)hexyl]piperazine
CID 171309713
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]hexyl]piperazine;hydrochloride
CID 171172081

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile?
The IUPAC name of 3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile (CID 171308837) is 3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile.
What is the SMILES notation for 3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile?
The canonical SMILES for 3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile is CCCCC[C@@H](c1cccc(C#N)c1)N1CCNCC1.
What is the InChIKey of 3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile?
The InChIKey is PSFFZWMZMOYILD-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25N3/c1-2-3-4-8-17(20-11-9-19-10-12-20)16-7-5-6-15(13-16)14-18/h5-7,13,17,19H,2-4,8-12H2,1H3/t17-/m0/s1.
What are the key properties of 3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile?
3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile has a molecular weight of 271.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile is sourced from PubChem (CID 171308837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).