N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide

C11H17N3O2 — CID 163157527

IUPACN-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide
SMILES[O-][NH+](O)c1ccc(C[C@H]2CNCCN2)cc1
InChIInChI=1S/C11H17N3O2/c15-14(16)11-3-1-9(2-4-11)7-10-8-12-5-6-13-10/h1-4,10,12-15H,5-8H2/t10-/m0/s1
InChIKeyPRPHAFCDUTWBIC-JTQLQIEISA-N
MW223.28 g/mol
LogP-0.81
Rot. Bonds3

About N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide

N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide (PubChem CID 163157527) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide
PubChem CID163157527
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC NameN-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide
SMILES[O-][NH+](O)c1ccc(C[C@H]2CNCCN2)cc1
InChIInChI=1S/C11H17N3O2/c15-14(16)11-3-1-9(2-4-11)7-10-8-12-5-6-13-10/h1-4,10,12-15H,5-8H2/t10-/m0/s1
InChIKeyPRPHAFCDUTWBIC-JTQLQIEISA-N
XLogP-0.81
TPSA71.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide (CID 163157527) is N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide is [O-][NH+](O)c1ccc(C[C@H]2CNCCN2)cc1.
What is the InChIKey of N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide?
The InChIKey is PRPHAFCDUTWBIC-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17N3O2/c15-14(16)11-3-1-9(2-4-11)7-10-8-12-5-6-13-10/h1-4,10,12-15H,5-8H2/t10-/m0/s1.
What are the key properties of N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide?
N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide has a molecular weight of 223.28 g/mol, XLogP of -0.81, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[(2S)-piperazin-2-yl]methyl]benzeneamine oxide is sourced from PubChem (CID 163157527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).