2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride

C16H25Cl2N3 — CID 171307585

IUPAC2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride
SMILESCCCC[C@H](c1ccccc1C#N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23N3.2ClH/c1-2-3-8-16(19-11-9-18-10-12-19)15-7-5-4-6-14(15)13-17;;/h4-7,16,18H,2-3,8-12H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyNKIUFXPMAMEXAX-GGMCWBHBSA-N
MW330.30 g/mol
LogP3.54
Rot. Bonds5

About 2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride

2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride (PubChem CID 171307585) has the molecular formula C16H25Cl2N3 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride
PubChem CID171307585
Molecular FormulaC16H25Cl2N3
Molecular Weight330.30 g/mol
Exact Mass329.14
IUPAC Name2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride
SMILESCCCC[C@H](c1ccccc1C#N)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23N3.2ClH/c1-2-3-8-16(19-11-9-18-10-12-19)15-7-5-4-6-14(15)13-17;;/h4-7,16,18H,2-3,8-12H2,1H3;2*1H/t16-;;/m1../s1
InChIKeyNKIUFXPMAMEXAX-GGMCWBHBSA-N
XLogP3.54
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
CID 171308883
2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]benzonitrile
CID 171310787
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189089
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile
CID 171189088
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171288074
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171288069
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
1-[(1S)-1-[2-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309199
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642
1-[(1R)-1-(2-tert-butylsulfanylphenyl)pentyl]piperazine;dihydrochloride
CID 171308376
1-[(1R)-1-(2,3-dimethylphenyl)pentyl]piperazine
CID 171307626
1-[(1R)-1-(2-fluorophenyl)hexyl]piperazine
CID 171168263

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride?
The IUPAC name of 2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride (CID 171307585) is 2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride?
The canonical SMILES for 2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride is CCCC[C@H](c1ccccc1C#N)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride?
The InChIKey is NKIUFXPMAMEXAX-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H23N3.2ClH/c1-2-3-8-16(19-11-9-18-10-12-19)15-7-5-4-6-14(15)13-17;;/h4-7,16,18H,2-3,8-12H2,1H3;2*1H/t16-;;/m1../s1.
What are the key properties of 2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride?
2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride has a molecular weight of 330.30 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171307585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).