4-(1-methylpiperidin-4-yl)benzene-1,2-diol

C12H17NO2 — CID 610035

IUPAC4-(1-methylpiperidin-4-yl)benzene-1,2-diol
SMILESCN1CCC(c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C12H17NO2/c1-13-6-4-9(5-7-13)10-2-3-11(14)12(15)8-10/h2-3,8-9,14-15H,4-7H2,1H3
InChIKeyJKYGPAJMFOJYKA-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.91
Rot. Bonds1

About 4-(1-methylpiperidin-4-yl)benzene-1,2-diol

4-(1-methylpiperidin-4-yl)benzene-1,2-diol (PubChem CID 610035) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-(1-methylpiperidin-4-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1-methylpiperidin-4-yl)benzene-1,2-diol
PubChem CID610035
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-(1-methylpiperidin-4-yl)benzene-1,2-diol
SMILESCN1CCC(c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C12H17NO2/c1-13-6-4-9(5-7-13)10-2-3-11(14)12(15)8-10/h2-3,8-9,14-15H,4-7H2,1H3
InChIKeyJKYGPAJMFOJYKA-UHFFFAOYSA-N
XLogP1.91
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-4-yl)benzene-1,2-diol?
The IUPAC name of 4-(1-methylpiperidin-4-yl)benzene-1,2-diol (CID 610035) is 4-(1-methylpiperidin-4-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(1-methylpiperidin-4-yl)benzene-1,2-diol?
The canonical SMILES for 4-(1-methylpiperidin-4-yl)benzene-1,2-diol is CN1CCC(c2ccc(O)c(O)c2)CC1.
What is the InChIKey of 4-(1-methylpiperidin-4-yl)benzene-1,2-diol?
The InChIKey is JKYGPAJMFOJYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-13-6-4-9(5-7-13)10-2-3-11(14)12(15)8-10/h2-3,8-9,14-15H,4-7H2,1H3.
What are the key properties of 4-(1-methylpiperidin-4-yl)benzene-1,2-diol?
4-(1-methylpiperidin-4-yl)benzene-1,2-diol has a molecular weight of 207.27 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperidin-4-yl)benzene-1,2-diol is sourced from PubChem (CID 610035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).