2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine

C9H12N2O3 — CID 141330614

IUPAC2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine
SMILESCOc1cc(CCN)cc2c1ONO2
InChIInChI=1S/C9H12N2O3/c1-12-7-4-6(2-3-10)5-8-9(7)14-11-13-8/h4-5,11H,2-3,10H2,1H3
InChIKeyAPYZBMVSBSCEOZ-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.39
Rot. Bonds3

About 2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine

2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine (PubChem CID 141330614) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine.

Molecular Properties

Compound Name2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine
PubChem CID141330614
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine
SMILESCOc1cc(CCN)cc2c1ONO2
InChIInChI=1S/C9H12N2O3/c1-12-7-4-6(2-3-10)5-8-9(7)14-11-13-8/h4-5,11H,2-3,10H2,1H3
InChIKeyAPYZBMVSBSCEOZ-UHFFFAOYSA-N
XLogP0.39
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine?
The IUPAC name of 2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine (CID 141330614) is 2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine.
What is the SMILES notation for 2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine?
The canonical SMILES for 2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine is COc1cc(CCN)cc2c1ONO2.
What is the InChIKey of 2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine?
The InChIKey is APYZBMVSBSCEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-12-7-4-6(2-3-10)5-8-9(7)14-11-13-8/h4-5,11H,2-3,10H2,1H3.
What are the key properties of 2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine?
2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine has a molecular weight of 196.21 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-1,3,2-benzodioxazol-6-yl)ethanamine is sourced from PubChem (CID 141330614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).