3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol

C13H19NO2 — CID 117316359

IUPAC3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol
SMILESCc1c(C2CCNCC2)cc(O)c(O)c1C
InChIInChI=1S/C13H19NO2/c1-8-9(2)13(16)12(15)7-11(8)10-3-5-14-6-4-10/h7,10,14-16H,3-6H2,1-2H3
InChIKeyABBUKVGPRIOUEQ-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.18
Rot. Bonds1

About 3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol

3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol (PubChem CID 117316359) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol.

Molecular Properties

Compound Name3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol
PubChem CID117316359
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol
SMILESCc1c(C2CCNCC2)cc(O)c(O)c1C
InChIInChI=1S/C13H19NO2/c1-8-9(2)13(16)12(15)7-11(8)10-3-5-14-6-4-10/h7,10,14-16H,3-6H2,1-2H3
InChIKeyABBUKVGPRIOUEQ-UHFFFAOYSA-N
XLogP2.18
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.18
H-Bond Donors ≤ 53
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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Related Compounds

2,3,6-trimethyl-4-piperidin-4-ylphenol
CID 117116552
2-chloro-4-methyl-5-piperidin-4-ylphenol
CID 84790670
4-(2,3,5-trimethylphenyl)piperidine
CID 117292122
2-fluoro-5-methyl-3-piperidin-4-ylphenol
CID 117299013
2,3-dimethyl-5-piperidin-4-ylphenol
CID 117293924
2-ethyl-5-methyl-4-piperidin-4-ylphenol
CID 117313060
2-methyl-5-pyrrolidin-3-ylbenzene-1,4-diol
CID 117283580
2-bromo-6-fluoro-3-methyl-5-piperidin-4-ylphenol
CID 117465152
4-fluoro-3-methyl-2-piperidin-4-ylphenol
CID 84676985
2-chloro-3,5-dimethyl-4-piperidin-4-ylphenol
CID 84701640
4-chloro-3,5-dimethyl-2-piperidin-4-ylphenol
CID 84800158
2-fluoro-3-methoxy-6-methyl-4-piperidin-4-ylphenol
CID 84799689

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol?
The IUPAC name of 3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol (CID 117316359) is 3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol.
What is the SMILES notation for 3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol?
The canonical SMILES for 3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol is Cc1c(C2CCNCC2)cc(O)c(O)c1C.
What is the InChIKey of 3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol?
The InChIKey is ABBUKVGPRIOUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-8-9(2)13(16)12(15)7-11(8)10-3-5-14-6-4-10/h7,10,14-16H,3-6H2,1-2H3.
What are the key properties of 3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol?
3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol has a molecular weight of 221.30 g/mol, XLogP of 2.18, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-piperidin-4-ylbenzene-1,2-diol is sourced from PubChem (CID 117316359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).