4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile

C14H19N3O — CID 171298517

IUPAC4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile
SMILESCC[C@@H](c1cc(C#N)ccc1O)N1CCNCC1
InChIInChI=1S/C14H19N3O/c1-2-13(17-7-5-16-6-8-17)12-9-11(10-15)3-4-14(12)18/h3-4,9,13,16,18H,2,5-8H2,1H3/t13-/m0/s1
InChIKeyBENCOQQGUANYOH-ZDUSSCGKSA-N
MW245.33 g/mol
LogP1.62
Rot. Bonds3

About 4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile

4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile (PubChem CID 171298517) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile
PubChem CID171298517
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile
SMILESCC[C@@H](c1cc(C#N)ccc1O)N1CCNCC1
InChIInChI=1S/C14H19N3O/c1-2-13(17-7-5-16-6-8-17)12-9-11(10-15)3-4-14(12)18/h3-4,9,13,16,18H,2,5-8H2,1H3/t13-/m0/s1
InChIKeyBENCOQQGUANYOH-ZDUSSCGKSA-N
XLogP1.62
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzonitrile
CID 171301026
4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298551
4-[(1S)-1-piperazin-1-ylpropyl]benzonitrile;dihydrochloride
CID 171272506
4-hydroxy-3-nitro-5-[(1R)-1-piperazin-1-ylpropyl]benzonitrile
CID 171301996
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
CID 171298533
3-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
CID 171298531
4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride
CID 171285097
4-bromo-2-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol
CID 171182884
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171285515
(3S)-3-(2-hydroxy-5-nitrophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305743
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288255
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171272893

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile?
The IUPAC name of 4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile (CID 171298517) is 4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile.
What is the SMILES notation for 4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile?
The canonical SMILES for 4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile is CC[C@@H](c1cc(C#N)ccc1O)N1CCNCC1.
What is the InChIKey of 4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile?
The InChIKey is BENCOQQGUANYOH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19N3O/c1-2-13(17-7-5-16-6-8-17)12-9-11(10-15)3-4-14(12)18/h3-4,9,13,16,18H,2,5-8H2,1H3/t13-/m0/s1.
What are the key properties of 4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile?
4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(1S)-1-piperazin-1-ylpropyl]benzonitrile is sourced from PubChem (CID 171298517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).