2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol

C11H16N2O3 — CID 43167700

IUPAC2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol
SMILESCN(CCO)c1cc2c(cc1N)OCCO2
InChIInChI=1S/C11H16N2O3/c1-13(2-3-14)9-7-11-10(6-8(9)12)15-4-5-16-11/h6-7,14H,2-5,12H2,1H3
InChIKeyNRBNCWKLYSKALT-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.47
Rot. Bonds3

About 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol

2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol (PubChem CID 43167700) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol.

Molecular Properties

Compound Name2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol
PubChem CID43167700
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol
SMILESCN(CCO)c1cc2c(cc1N)OCCO2
InChIInChI=1S/C11H16N2O3/c1-13(2-3-14)9-7-11-10(6-8(9)12)15-4-5-16-11/h6-7,14H,2-5,12H2,1H3
InChIKeyNRBNCWKLYSKALT-UHFFFAOYSA-N
XLogP0.47
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol 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 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol?
The IUPAC name of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol (CID 43167700) is 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol.
What is the SMILES notation for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol?
The canonical SMILES for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol is CN(CCO)c1cc2c(cc1N)OCCO2.
What is the InChIKey of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol?
The InChIKey is NRBNCWKLYSKALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-13(2-3-14)9-7-11-10(6-8(9)12)15-4-5-16-11/h6-7,14H,2-5,12H2,1H3.
What are the key properties of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol?
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol has a molecular weight of 224.26 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-methylamino]ethanol is sourced from PubChem (CID 43167700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).