5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol

C15H23NO2 — CID 117377108

IUPAC5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
SMILESCC(C)(C)c1cc(O)c(O)c(CC2CCCN2)c1
InChIInChI=1S/C15H23NO2/c1-15(2,3)11-7-10(14(18)13(17)9-11)8-12-5-4-6-16-12/h7,9,12,16-18H,4-6,8H2,1-3H3
InChIKeyCJNVNQOATAIZAO-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.69
Rot. Bonds2

About 5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol

5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol (PubChem CID 117377108) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
PubChem CID117377108
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
SMILESCC(C)(C)c1cc(O)c(O)c(CC2CCCN2)c1
InChIInChI=1S/C15H23NO2/c1-15(2,3)11-7-10(14(18)13(17)9-11)8-12-5-4-6-16-12/h7,9,12,16-18H,4-6,8H2,1-3H3
InChIKeyCJNVNQOATAIZAO-UHFFFAOYSA-N
XLogP2.69
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.69
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'}

Analyze 5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol
CID 117342837
2-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)phenol
CID 117364506
2-tert-butyl-4-ethyl-6-(piperidin-2-ylmethyl)phenol
CID 117441120
4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117435690
4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine
CID 117359803
2-methoxy-4-methyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 117316526
2-(pyrrolidin-2-ylmethyl)benzene-1,4-diol
CID 117283565
4-fluoro-5-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320372
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
3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117296067

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The IUPAC name of 5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol (CID 117377108) is 5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol is CC(C)(C)c1cc(O)c(O)c(CC2CCCN2)c1.
What is the InChIKey of 5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The InChIKey is CJNVNQOATAIZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-15(2,3)11-7-10(14(18)13(17)9-11)8-12-5-4-6-16-12/h7,9,12,16-18H,4-6,8H2,1-3H3.
What are the key properties of 5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol has a molecular weight of 249.35 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 117377108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).