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

C12H17NO2 — CID 91439677

IUPAC3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol
SMILESCc1cc(CN2CCCC2)cc(O)c1O
InChIInChI=1S/C12H17NO2/c1-9-6-10(7-11(14)12(9)15)8-13-4-2-3-5-13/h6-7,14-15H,2-5,8H2,1H3
InChIKeyPRGMDKUVWDUZIH-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.00
Rot. Bonds2

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

3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol (PubChem CID 91439677) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol
PubChem CID91439677
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol
SMILESCc1cc(CN2CCCC2)cc(O)c1O
InChIInChI=1S/C12H17NO2/c1-9-6-10(7-11(14)12(9)15)8-13-4-2-3-5-13/h6-7,14-15H,2-5,8H2,1H3
InChIKeyPRGMDKUVWDUZIH-UHFFFAOYSA-N
XLogP2.00
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.00
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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Related Compounds

1-[(3,4,5-trimethylphenyl)methyl]piperidine
CID 91162015
1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 90278828
2,6-dimethyl-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
CID 78907234
2-fluoro-5-(pyrrolidin-1-ylmethyl)phenol
CID 117221584
2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid
CID 65055872
4-[(4-ethylpiperidin-1-yl)methyl]-2,6-dimethylphenol
CID 113225380
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate
CID 103600819
3,5-dimethyl-4-(pyrrolidin-1-ylmethyl)phenol
CID 68619963
2,6-bis(2,2-dimethylpropyl)-4-(piperidin-1-ylmethyl)phenol
CID 21092695
4-(azepan-1-ylmethyl)-2-fluorophenol
CID 107693924
2-chloro-5-(piperidin-1-ylmethyl)phenol
CID 117221593

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol?
The IUPAC name of 3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol (CID 91439677) is 3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol is Cc1cc(CN2CCCC2)cc(O)c1O.
What is the InChIKey of 3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol?
The InChIKey is PRGMDKUVWDUZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-6-10(7-11(14)12(9)15)8-13-4-2-3-5-13/h6-7,14-15H,2-5,8H2,1H3.
What are the key properties of 3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol?
3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol has a molecular weight of 207.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(pyrrolidin-1-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 91439677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).