4-(piperazin-1-ylmethyl)benzene-1,2,3-triol

C11H16N2O3 — CID 12900434

IUPAC4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
SMILESOc1ccc(CN2CCNCC2)c(O)c1O
InChIInChI=1S/C11H16N2O3/c14-9-2-1-8(10(15)11(9)16)7-13-5-3-12-4-6-13/h1-2,12,14-16H,3-7H2
InChIKeyZMJTWUCZKIMYCP-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.21
Rot. Bonds2

About 4-(piperazin-1-ylmethyl)benzene-1,2,3-triol

4-(piperazin-1-ylmethyl)benzene-1,2,3-triol (PubChem CID 12900434) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(piperazin-1-ylmethyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
PubChem CID12900434
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name4-(piperazin-1-ylmethyl)benzene-1,2,3-triol
SMILESOc1ccc(CN2CCNCC2)c(O)c1O
InChIInChI=1S/C11H16N2O3/c14-9-2-1-8(10(15)11(9)16)7-13-5-3-12-4-6-13/h1-2,12,14-16H,3-7H2
InChIKeyZMJTWUCZKIMYCP-UHFFFAOYSA-N
XLogP0.21
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117358874
4-(piperazin-1-ylmethyl)naphthalen-1-ol
CID 82263156
5-methyl-2-(piperazin-1-ylmethyl)phenol
CID 82610699
4-(piperazin-1-ylmethyl)-1-benzofuran-7-ol
CID 96806763
2-[[8-[(2,5-dihydroxyphenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzene-1,4-diol
CID 170349898
4-(1,4-diazepan-1-ylmethyl)benzene-1,3-diol
CID 61057832
2-fluoro-3-methylsulfonyl-6-(piperazin-1-ylmethyl)phenol
CID 117465783
3-fluoro-2-methylsulfonyl-4-(piperazin-1-ylmethyl)phenol
CID 117465784
4-methoxy-2-(1,4,7-triazonan-1-ylmethyl)phenol
CID 165144364
4-(methoxymethyl)-2-(piperazin-1-ylmethyl)phenol
CID 83897174
6-fluoro-2-methoxy-3-(piperazin-1-ylmethyl)phenol
CID 117353436
3-chloro-4-methyl-2-(piperazin-1-ylmethyl)phenol
CID 84800713

Frequently Asked Questions

What is the IUPAC name of 4-(piperazin-1-ylmethyl)benzene-1,2,3-triol?
The IUPAC name of 4-(piperazin-1-ylmethyl)benzene-1,2,3-triol (CID 12900434) is 4-(piperazin-1-ylmethyl)benzene-1,2,3-triol.
What is the SMILES notation for 4-(piperazin-1-ylmethyl)benzene-1,2,3-triol?
The canonical SMILES for 4-(piperazin-1-ylmethyl)benzene-1,2,3-triol is Oc1ccc(CN2CCNCC2)c(O)c1O.
What is the InChIKey of 4-(piperazin-1-ylmethyl)benzene-1,2,3-triol?
The InChIKey is ZMJTWUCZKIMYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c14-9-2-1-8(10(15)11(9)16)7-13-5-3-12-4-6-13/h1-2,12,14-16H,3-7H2.
What are the key properties of 4-(piperazin-1-ylmethyl)benzene-1,2,3-triol?
4-(piperazin-1-ylmethyl)benzene-1,2,3-triol has a molecular weight of 224.26 g/mol, XLogP of 0.21, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperazin-1-ylmethyl)benzene-1,2,3-triol is sourced from PubChem (CID 12900434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).