propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

C13H17NO4 — CID 82550278

IUPACpropan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
SMILESCC(C)OC(=O)Cc1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H17NO4/c1-8(2)18-13(15)6-9-5-11-12(7-10(9)14)17-4-3-16-11/h5,7-8H,3-4,6,14H2,1-2H3
InChIKeyFGLGHRDQVHNQAY-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.53
Rot. Bonds3

About propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate

propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (PubChem CID 82550278) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
PubChem CID82550278
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namepropan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
SMILESCC(C)OC(=O)Cc1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H17NO4/c1-8(2)18-13(15)6-9-5-11-12(7-10(9)14)17-4-3-16-11/h5,7-8H,3-4,6,14H2,1-2H3
InChIKeyFGLGHRDQVHNQAY-UHFFFAOYSA-N
XLogP1.53
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetate
CID 43618039
propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 54924505
7-(2-propan-2-yloxyethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260058
7-(3-methylbutan-2-ylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 107753748
7-(methylsulfinylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 61289262
7-(ethylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43444653
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
CID 43548167
7-[[methyl(pentan-3-yl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43570680
(2-oxo-2-propan-2-yloxyethyl) 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 35525952
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
CID 43567840
7-(propylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43382367
ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
CID 138478950

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The IUPAC name of propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate (CID 82550278) is propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The canonical SMILES for propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is CC(C)OC(=O)Cc1cc2c(cc1N)OCCO2.
What is the InChIKey of propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
The InChIKey is FGLGHRDQVHNQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8(2)18-13(15)6-9-5-11-12(7-10(9)14)17-4-3-16-11/h5,7-8H,3-4,6,14H2,1-2H3.
What are the key properties of propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate?
propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate has a molecular weight of 251.28 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)acetate is sourced from PubChem (CID 82550278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).