3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile

C15H21N3 — CID 171287624

IUPAC3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
SMILESCCC[C@H](c1cccc(C#N)c1)N1CCNCC1
InChIInChI=1S/C15H21N3/c1-2-4-15(18-9-7-17-8-10-18)14-6-3-5-13(11-14)12-16/h3,5-6,11,15,17H,2,4,7-10H2,1H3/t15-/m1/s1
InChIKeyBYTPJORYGXMPQL-OAHLLOKOSA-N
MW243.35 g/mol
LogP2.30
Rot. Bonds4

About 3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile

3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile (PubChem CID 171287624) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
PubChem CID171287624
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
SMILESCCC[C@H](c1cccc(C#N)c1)N1CCNCC1
InChIInChI=1S/C15H21N3/c1-2-4-15(18-9-7-17-8-10-18)14-6-3-5-13(11-14)12-16/h3,5-6,11,15,17H,2,4,7-10H2,1H3/t15-/m1/s1
InChIKeyBYTPJORYGXMPQL-OAHLLOKOSA-N
XLogP2.30
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
CID 171308837
3-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189051
3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzonitrile
CID 171303452
1-[(1R)-1-(3-phenylphenyl)butyl]piperazine
CID 171295754
1-[(1S)-1-(3-phenylphenyl)butyl]piperazine;dihydrochloride
CID 171283135
1-[(1S)-1-(3-ethoxyphenyl)butyl]piperazine
CID 171277911
2-fluoro-5-[(1R)-1-piperazin-1-ylbutyl]benzonitrile;dihydrochloride
CID 171293640
[3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride
CID 171280252
1-[(1S)-1-(4-iodophenyl)butyl]piperazine
CID 171276051
1-[(1S)-1-(3-chlorophenyl)pentyl]piperazine;dihydrochloride
CID 171308680
3-[(1R)-1-piperazin-1-ylprop-2-enyl]benzonitrile;dihydrochloride
CID 171287601
1-[(1R)-1-(3-phenylphenyl)hexyl]piperazine
CID 171308361

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile?
The IUPAC name of 3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile (CID 171287624) is 3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile.
What is the SMILES notation for 3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile?
The canonical SMILES for 3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile is CCC[C@H](c1cccc(C#N)c1)N1CCNCC1.
What is the InChIKey of 3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile?
The InChIKey is BYTPJORYGXMPQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21N3/c1-2-4-15(18-9-7-17-8-10-18)14-6-3-5-13(11-14)12-16/h3,5-6,11,15,17H,2,4,7-10H2,1H3/t15-/m1/s1.
What are the key properties of 3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile?
3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.30, 4 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-ylbutyl]benzonitrile is sourced from PubChem (CID 171287624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).