4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol

C13H21NO4 — CID 114099388

IUPAC4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol
SMILESCOCC(CNC(C)c1ccc(O)cc1O)OC
InChIInChI=1S/C13H21NO4/c1-9(14-7-11(18-3)8-17-2)12-5-4-10(15)6-13(12)16/h4-6,9,11,14-16H,7-8H2,1-3H3
InChIKeyRLGYJAXIPJBVGA-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.41
Rot. Bonds7

About 4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol

4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol (PubChem CID 114099388) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol
PubChem CID114099388
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol
SMILESCOCC(CNC(C)c1ccc(O)cc1O)OC
InChIInChI=1S/C13H21NO4/c1-9(14-7-11(18-3)8-17-2)12-5-4-10(15)6-13(12)16/h4-6,9,11,14-16H,7-8H2,1-3H3
InChIKeyRLGYJAXIPJBVGA-UHFFFAOYSA-N
XLogP1.41
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol (CID 114099388) is 4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol is COCC(CNC(C)c1ccc(O)cc1O)OC.
What is the InChIKey of 4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol?
The InChIKey is RLGYJAXIPJBVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-9(14-7-11(18-3)8-17-2)12-5-4-10(15)6-13(12)16/h4-6,9,11,14-16H,7-8H2,1-3H3.
What are the key properties of 4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol?
4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol has a molecular weight of 255.31 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dimethoxypropylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 114099388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).