4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride

C14H20ClN3O — CID 171188974

IUPAC4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc([C@@H](CCO)N2CCNCC2)cc1
InChIInChI=1S/C14H19N3O.ClH/c15-11-12-1-3-13(4-2-12)14(5-10-18)17-8-6-16-7-9-17;/h1-4,14,16,18H,5-10H2;1H/t14-;/m1./s1
InChIKeyPEECYXSZNCDOOI-PFEQFJNWSA-N
MW281.79 g/mol
LogP1.31
Rot. Bonds4

About 4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride

4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride (PubChem CID 171188974) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
PubChem CID171188974
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc([C@@H](CCO)N2CCNCC2)cc1
InChIInChI=1S/C14H19N3O.ClH/c15-11-12-1-3-13(4-2-12)14(5-10-18)17-8-6-16-7-9-17;/h1-4,14,16,18H,5-10H2;1H/t14-;/m1./s1
InChIKeyPEECYXSZNCDOOI-PFEQFJNWSA-N
XLogP1.31
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189051
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
CID 171272506
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188975
2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189217
(3R)-3-(4-phenylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189192
(3S)-3-(4-ethylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189770
(3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 96846750
(3S)-3-piperazin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-ol
CID 171189780
(3S)-3-piperazin-1-yl-3-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 171174156
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
CID 171189404
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189089

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride (CID 171188974) is 4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc([C@@H](CCO)N2CCNCC2)cc1.
What is the InChIKey of 4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride?
The InChIKey is PEECYXSZNCDOOI-PFEQFJNWSA-N. The full InChI is InChI=1S/C14H19N3O.ClH/c15-11-12-1-3-13(4-2-12)14(5-10-18)17-8-6-16-7-9-17;/h1-4,14,16,18H,5-10H2;1H/t14-;/m1./s1.
What are the key properties of 4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride?
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride has a molecular weight of 281.79 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171188974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).