4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride

C14H21Cl2N3 — CID 171272506

IUPAC4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
SMILESCC[C@@H](c1ccc(C#N)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19N3.2ClH/c1-2-14(17-9-7-16-8-10-17)13-5-3-12(11-15)4-6-13;;/h3-6,14,16H,2,7-10H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyNUTVEDAZPHLQOT-UTLKBRERSA-N
MW302.25 g/mol
LogP2.76
Rot. Bonds3

About 4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride

4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride (PubChem CID 171272506) has the molecular formula C14H21Cl2N3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
PubChem CID171272506
Molecular FormulaC14H21Cl2N3
Molecular Weight302.25 g/mol
Exact Mass301.11
IUPAC Name4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
SMILESCC[C@@H](c1ccc(C#N)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H19N3.2ClH/c1-2-14(17-9-7-16-8-10-17)13-5-3-12(11-15)4-6-13;;/h3-6,14,16H,2,7-10H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyNUTVEDAZPHLQOT-UTLKBRERSA-N
XLogP2.76
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(4-methylphenyl)propyl]piperazine;dihydrochloride
CID 171294154
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171188974
1-[(1R)-1-(4-fluorophenyl)propyl]piperazine
CID 28798751
1-[(1R)-1-phenylpropyl]piperazine;dihydrochloride
CID 171295514
1-[1-(4-ethoxyphenyl)propyl]piperazine
CID 3597592
4-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 93464434
1-[1-(4-methoxyphenyl)propyl]piperazine
CID 3971378
4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile
CID 171298517
(3S)-3-(4-ethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305873
4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride
CID 171285097
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride
CID 171280439
1-[1-(4-butylphenyl)propyl]piperazine
CID 112512741

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride?
The IUPAC name of 4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride (CID 171272506) is 4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride?
The canonical SMILES for 4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride is CC[C@@H](c1ccc(C#N)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride?
The InChIKey is NUTVEDAZPHLQOT-UTLKBRERSA-N. The full InChI is InChI=1S/C14H19N3.2ClH/c1-2-14(17-9-7-16-8-10-17)13-5-3-12(11-15)4-6-13;;/h3-6,14,16H,2,7-10H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride?
4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride has a molecular weight of 302.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171272506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).