2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol

C13H21N2O3+ — CID 145050902

IUPAC2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol
SMILESOc1ccccc1OCC(O)C[NH+]1CCNCC1
InChIInChI=1S/C13H20N2O3/c16-11(9-15-7-5-14-6-8-15)10-18-13-4-2-1-3-12(13)17/h1-4,11,14,16-17H,5-10H2/p+1
InChIKeySCPRGWVEYJHKPU-UHFFFAOYSA-O
MW253.32 g/mol
LogP-1.38
Rot. Bonds5

About 2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol

2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol (PubChem CID 145050902) has the molecular formula C13H21N2O3+ and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol.

Molecular Properties

Compound Name2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol
PubChem CID145050902
Molecular FormulaC13H21N2O3+
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol
SMILESOc1ccccc1OCC(O)C[NH+]1CCNCC1
InChIInChI=1S/C13H20N2O3/c16-11(9-15-7-5-14-6-8-15)10-18-13-4-2-1-3-12(13)17/h1-4,11,14,16-17H,5-10H2/p+1
InChIKeySCPRGWVEYJHKPU-UHFFFAOYSA-O
XLogP-1.38
TPSA66.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-naphthalen-1-yloxy-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7385672
(2R)-1-(2-bromophenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 7371555
2-(2-hydroxybutoxy)phenol
CID 58593134
(2R)-1-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 2147880
(2S)-1-(2-fluorophenoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 2330413
(2S)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2214288
(2R)-1-(4-benzhydrylpiperazine-1,4-diium-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2214290
1-piperidin-1-ium-1-yl-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4619097
(2R)-1-[2-[(2S)-butan-2-yl]phenoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7025108
2-(2-amino-2-piperidin-4-ylethoxy)phenol
CID 117238741
1-[2-[(2R)-2-hydroxy-3-morpholin-4-ium-4-ylpropoxy]phenyl]ethanone
CID 7187819
3-hydroxy-4-(2-hydroxyphenoxy)butanoic acid
CID 105465740

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol?
The IUPAC name of 2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol (CID 145050902) is 2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol.
What is the SMILES notation for 2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol?
The canonical SMILES for 2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol is Oc1ccccc1OCC(O)C[NH+]1CCNCC1.
What is the InChIKey of 2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol?
The InChIKey is SCPRGWVEYJHKPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N2O3/c16-11(9-15-7-5-14-6-8-15)10-18-13-4-2-1-3-12(13)17/h1-4,11,14,16-17H,5-10H2/p+1.
What are the key properties of 2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol?
2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol has a molecular weight of 253.32 g/mol, XLogP of -1.38, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol is sourced from PubChem (CID 145050902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).