2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile

C14H19N3O — CID 171189088

IUPAC2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile
SMILESN#Cc1ccccc1[C@@H](CCO)N1CCNCC1
InChIInChI=1S/C14H19N3O/c15-11-12-3-1-2-4-13(12)14(5-10-18)17-8-6-16-7-9-17/h1-4,14,16,18H,5-10H2/t14-/m1/s1
InChIKeyRCEUJHGDZAGGII-CQSZACIVSA-N
MW245.33 g/mol
LogP0.89
Rot. Bonds4

About 2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile

2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile (PubChem CID 171189088) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile.

Molecular Properties

Compound Name2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile
PubChem CID171189088
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile
SMILESN#Cc1ccccc1[C@@H](CCO)N1CCNCC1
InChIInChI=1S/C14H19N3O/c15-11-12-3-1-2-4-13(12)14(5-10-18)17-8-6-16-7-9-17/h1-4,14,16,18H,5-10H2/t14-/m1/s1
InChIKeyRCEUJHGDZAGGII-CQSZACIVSA-N
XLogP0.89
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189089
2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]benzonitrile
CID 171310787
2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
CID 171308883
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171288074
2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride
CID 171307585
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171288069
(3S)-3-(2-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174180
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzoic acid
CID 171189039
3-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol
CID 171189463
2-[amino(piperazin-1-yl)methyl]benzonitrile
CID 174969861
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171188974
3-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189051

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile?
The IUPAC name of 2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile (CID 171189088) is 2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile.
What is the SMILES notation for 2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile?
The canonical SMILES for 2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile is N#Cc1ccccc1[C@@H](CCO)N1CCNCC1.
What is the InChIKey of 2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile?
The InChIKey is RCEUJHGDZAGGII-CQSZACIVSA-N. The full InChI is InChI=1S/C14H19N3O/c15-11-12-3-1-2-4-13(12)14(5-10-18)17-8-6-16-7-9-17/h1-4,14,16,18H,5-10H2/t14-/m1/s1.
What are the key properties of 2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile?
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile has a molecular weight of 245.33 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile is sourced from PubChem (CID 171189088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).