2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile

C17H25N3 — CID 171308883

IUPAC2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
SMILESCCCCC[C@@H](c1ccccc1C#N)N1CCNCC1
InChIInChI=1S/C17H25N3/c1-2-3-4-9-17(20-12-10-19-11-13-20)16-8-6-5-7-15(16)14-18/h5-8,17,19H,2-4,9-13H2,1H3/t17-/m0/s1
InChIKeyVNAQIWSWICFFNY-KRWDZBQOSA-N
MW271.41 g/mol
LogP3.08
Rot. Bonds6

About 2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile

2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile (PubChem CID 171308883) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
PubChem CID171308883
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
SMILESCCCCC[C@@H](c1ccccc1C#N)N1CCNCC1
InChIInChI=1S/C17H25N3/c1-2-3-4-9-17(20-12-10-19-11-13-20)16-8-6-5-7-15(16)14-18/h5-8,17,19H,2-4,9-13H2,1H3/t17-/m0/s1
InChIKeyVNAQIWSWICFFNY-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

2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride
CID 171307585
2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]benzonitrile
CID 171310787
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile
CID 171189088
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189089
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
1-[(1R)-1-(2-fluorophenyl)hexyl]piperazine
CID 171168263
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171288074
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642
3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
CID 171308837
1-[(1S)-1-(2,3-difluorophenyl)hexyl]piperazine
CID 171164132
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171288069
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile?
The IUPAC name of 2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile (CID 171308883) is 2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile.
What is the SMILES notation for 2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile?
The canonical SMILES for 2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile is CCCCC[C@@H](c1ccccc1C#N)N1CCNCC1.
What is the InChIKey of 2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile?
The InChIKey is VNAQIWSWICFFNY-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25N3/c1-2-3-4-9-17(20-12-10-19-11-13-20)16-8-6-5-7-15(16)14-18/h5-8,17,19H,2-4,9-13H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile?
2-[(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 2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile is sourced from PubChem (CID 171308883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).