3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol

C12H17NO2 — CID 117296067

IUPAC3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
SMILESCc1ccc(CC2CCCN2)c(O)c1O
InChIInChI=1S/C12H17NO2/c1-8-4-5-9(12(15)11(8)14)7-10-3-2-6-13-10/h4-5,10,13-15H,2-3,6-7H2,1H3
InChIKeyMQBTXRMLDQUYHU-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.70
Rot. Bonds2

About 3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol

3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol (PubChem CID 117296067) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
PubChem CID117296067
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
SMILESCc1ccc(CC2CCCN2)c(O)c1O
InChIInChI=1S/C12H17NO2/c1-8-4-5-9(12(15)11(8)14)7-10-3-2-6-13-10/h4-5,10,13-15H,2-3,6-7H2,1H3
InChIKeyMQBTXRMLDQUYHU-UHFFFAOYSA-N
XLogP1.70
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.70
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-[(2,3-difluoro-4-methylphenyl)methyl]pyrrolidine
CID 117301581
3-methoxy-2-methyl-6-(pyrrolidin-2-ylmethyl)phenol
CID 117316525
3-fluoro-6-methyl-4-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117323559
2-[(2-chloro-3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 117327912
(2R)-2-[(2-methylphenyl)methyl]pyrrolidine
CID 7047857
2-chloro-3-methoxy-6-(pyrrolidin-2-ylmethyl)phenol
CID 84801195
6-methyl-3-methylsulfanyl-2-(piperidin-2-ylmethyl)phenol
CID 117382256
2-fluoro-4-(piperidin-2-ylmethyl)benzene-1,3-diol
CID 117323641
2-(difluoromethyl)-6-(pyrrolidin-2-ylmethyl)phenol
CID 84691153
6-fluoro-3-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320369
4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
2-methoxy-6-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)phenol
CID 117439926

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The IUPAC name of 3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol (CID 117296067) is 3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol is Cc1ccc(CC2CCCN2)c(O)c1O.
What is the InChIKey of 3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
The InChIKey is MQBTXRMLDQUYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8-4-5-9(12(15)11(8)14)7-10-3-2-6-13-10/h4-5,10,13-15H,2-3,6-7H2,1H3.
What are the key properties of 3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol?
3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol has a molecular weight of 207.27 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(pyrrolidin-2-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 117296067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).