2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol

C12H20N2O2 — CID 107711428

IUPAC2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol
SMILESCNCCN(C)C(C)c1c(O)cccc1O
InChIInChI=1S/C12H20N2O2/c1-9(14(3)8-7-13-2)12-10(15)5-4-6-11(12)16/h4-6,9,13,15-16H,7-8H2,1-3H3
InChIKeyMNRGOXKLBQKFGW-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.31
Rot. Bonds5

About 2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol

2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol (PubChem CID 107711428) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol
PubChem CID107711428
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol
SMILESCNCCN(C)C(C)c1c(O)cccc1O
InChIInChI=1S/C12H20N2O2/c1-9(14(3)8-7-13-2)12-10(15)5-4-6-11(12)16/h4-6,9,13,15-16H,7-8H2,1-3H3
InChIKeyMNRGOXKLBQKFGW-UHFFFAOYSA-N
XLogP1.31
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol (CID 107711428) is 2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol is CNCCN(C)C(C)c1c(O)cccc1O.
What is the InChIKey of 2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol?
The InChIKey is MNRGOXKLBQKFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-9(14(3)8-7-13-2)12-10(15)5-4-6-11(12)16/h4-6,9,13,15-16H,7-8H2,1-3H3.
What are the key properties of 2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol?
2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol has a molecular weight of 224.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl-[2-(methylamino)ethyl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).