2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol

C18H23N2O2+ — CID 2428015

IUPAC2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol
SMILESOc1ccccc1N1CC[NH+](C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C18H22N2O2/c21-17-9-5-4-8-16(17)20-12-10-19(11-13-20)14-18(22)15-6-2-1-3-7-15/h1-9,18,21-22H,10-14H2/p+1/t18-/m1/s1
InChIKeyOKJPAUXLZSOMNV-GOSISDBHSA-O
MW299.39 g/mol
LogP0.83
Rot. Bonds4

About 2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol

2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol (PubChem CID 2428015) has the molecular formula C18H23N2O2+ and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol.

Molecular Properties

Compound Name2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol
PubChem CID2428015
Molecular FormulaC18H23N2O2+
Molecular Weight299.39 g/mol
Exact Mass299.18
IUPAC Name2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol
SMILESOc1ccccc1N1CC[NH+](C[C@@H](O)c2ccccc2)CC1
InChIInChI=1S/C18H22N2O2/c21-17-9-5-4-8-16(17)20-12-10-19(11-13-20)14-18(22)15-6-2-1-3-7-15/h1-9,18,21-22H,10-14H2/p+1/t18-/m1/s1
InChIKeyOKJPAUXLZSOMNV-GOSISDBHSA-O
XLogP0.83
TPSA48.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
(1S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-phenylethanol
CID 9248094
(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol
CID 9248196
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9346548
(1S)-1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 6952641
(1S)-1-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethanol
CID 8005106
1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-1-ium-4-carboxylate
CID 7175742
(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol
CID 9248098
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol
CID 2381540
N-[(2S)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529545
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8529566
N-[(2R)-butan-2-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8529542

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol?
The IUPAC name of 2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol (CID 2428015) is 2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol.
What is the SMILES notation for 2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol?
The canonical SMILES for 2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol is Oc1ccccc1N1CC[NH+](C[C@@H](O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol?
The InChIKey is OKJPAUXLZSOMNV-GOSISDBHSA-O. The full InChI is InChI=1S/C18H22N2O2/c21-17-9-5-4-8-16(17)20-12-10-19(11-13-20)14-18(22)15-6-2-1-3-7-15/h1-9,18,21-22H,10-14H2/p+1/t18-/m1/s1.
What are the key properties of 2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol?
2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol has a molecular weight of 299.39 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-hydroxy-2-phenylethyl]piperazin-4-ium-1-yl]phenol is sourced from PubChem (CID 2428015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).