3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol

C14H21NO2 — CID 117342837

IUPAC3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol
SMILESCc1c(CC2CCCCN2)cc(O)c(O)c1C
InChIInChI=1S/C14H21NO2/c1-9-10(2)14(17)13(16)8-11(9)7-12-5-3-4-6-15-12/h8,12,15-17H,3-7H2,1-2H3
InChIKeyRMHZHTZJCLVSMQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.40
Rot. Bonds2

About 3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol

3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol (PubChem CID 117342837) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol
PubChem CID117342837
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol
SMILESCc1c(CC2CCCCN2)cc(O)c(O)c1C
InChIInChI=1S/C14H21NO2/c1-9-10(2)14(17)13(16)8-11(9)7-12-5-3-4-6-15-12/h8,12,15-17H,3-7H2,1-2H3
InChIKeyRMHZHTZJCLVSMQ-UHFFFAOYSA-N
XLogP2.40
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.40
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-methoxy-3,4-dimethyl-5-(piperidin-2-ylmethyl)phenol
CID 117377144
4-fluoro-5-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320372
4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
4-methoxy-2,3-dimethyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 117343303
3-bromo-5-methyl-4-(piperidin-2-ylmethyl)benzene-1,2-diol
CID 117483454
4-fluoro-3-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320371
5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117377108
2-methoxy-3,4-dimethyl-6-(piperidin-2-ylmethyl)phenol
CID 117377158
3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117296067
3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117323559
4-bromo-2-ethyl-6-(piperidin-2-ylmethyl)phenol
CID 117480393
2-bromo-5-methyl-4-(pyrrolidin-2-ylmethyl)phenol
CID 117428488

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol?
The IUPAC name of 3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol (CID 117342837) is 3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol is Cc1c(CC2CCCCN2)cc(O)c(O)c1C.
What is the InChIKey of 3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol?
The InChIKey is RMHZHTZJCLVSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9-10(2)14(17)13(16)8-11(9)7-12-5-3-4-6-15-12/h8,12,15-17H,3-7H2,1-2H3.
What are the key properties of 3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol?
3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol has a molecular weight of 235.33 g/mol, XLogP of 2.40, 2 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-2-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 117342837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).