ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate

C13H17NO4 — CID 115257264

IUPACethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
SMILESCCOC(=O)CN(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO4/c1-3-16-13(15)9-14(2)10-4-5-11-12(8-10)18-7-6-17-11/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyBBDMQLACAMGGIS-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.46
Rot. Bonds4

About ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate

ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate (PubChem CID 115257264) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
PubChem CID115257264
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
SMILESCCOC(=O)CN(C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO4/c1-3-16-13(15)9-14(2)10-4-5-11-12(8-10)18-7-6-17-11/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyBBDMQLACAMGGIS-UHFFFAOYSA-N
XLogP1.46
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115232740
ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate
CID 142832224
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetate
CID 115257414
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 28794596
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate
CID 43132437
ethyl 2-(4-cyano-N,3-dimethylanilino)acetate
CID 81275854
ethyl 2-[methyl-(2-oxo-3H-1,3-benzoxazol-5-yl)amino]acetate
CID 115257335
ethyl 2-(4-hydroxysulfanyl-N-methylanilino)acetate
CID 143002965
ethyl 2-[methyl-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]acetate
CID 115257291
3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate
CID 102302863
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 110752776

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate?
The IUPAC name of ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate (CID 115257264) is ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate.
What is the SMILES notation for ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate?
The canonical SMILES for ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate is CCOC(=O)CN(C)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate?
The InChIKey is BBDMQLACAMGGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-16-13(15)9-14(2)10-4-5-11-12(8-10)18-7-6-17-11/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate?
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate has a molecular weight of 251.28 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate is sourced from PubChem (CID 115257264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).