1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol

C13H20N2O2 — CID 106670433

IUPAC1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol
SMILESCNCc1ccc(N2CC(O)C(O)C2)cc1C
InChIInChI=1S/C13H20N2O2/c1-9-5-11(4-3-10(9)6-14-2)15-7-12(16)13(17)8-15/h3-5,12-14,16-17H,6-8H2,1-2H3
InChIKeySVAXPYXANQUEJE-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.26
Rot. Bonds3

About 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol

1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol (PubChem CID 106670433) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol
PubChem CID106670433
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol
SMILESCNCc1ccc(N2CC(O)C(O)C2)cc1C
InChIInChI=1S/C13H20N2O2/c1-9-5-11(4-3-10(9)6-14-2)15-7-12(16)13(17)8-15/h3-5,12-14,16-17H,6-8H2,1-2H3
InChIKeySVAXPYXANQUEJE-UHFFFAOYSA-N
XLogP0.26
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-cyclopropylpiperazin-1-yl)-2-methylphenyl]-N-methylmethanamine
CID 62136233
1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methylphenyl]-N-methylmethanamine
CID 79934928
N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine
CID 115560663
N-methyl-1-[2-methyl-4-(1,4-thiazepan-4-yl)phenyl]methanamine
CID 62134711
N-[[4-(3,5-dimethylpiperidin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 62136029
N-[[2-methyl-4-(3,4,5-trimethylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 114538629
1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methylphenyl]-N-methylmethanamine
CID 82751076
1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-2-carboxamide
CID 62135010
N-[[2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]propan-2-amine
CID 66370743
1-[4-(3,3-dimethylmorpholin-4-yl)-2-methylphenyl]-N-methylmethanamine
CID 62135734
1-[1-[4-(ethylaminomethyl)-3-methylphenyl]pyrrolidin-3-yl]ethanol
CID 112626665
3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione
CID 66068364

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol?
The IUPAC name of 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol (CID 106670433) is 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol.
What is the SMILES notation for 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol?
The canonical SMILES for 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol is CNCc1ccc(N2CC(O)C(O)C2)cc1C.
What is the InChIKey of 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol?
The InChIKey is SVAXPYXANQUEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9-5-11(4-3-10(9)6-14-2)15-7-12(16)13(17)8-15/h3-5,12-14,16-17H,6-8H2,1-2H3.
What are the key properties of 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol?
1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol has a molecular weight of 236.31 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 106670433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).