2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C13H17NO4 — CID 3457414

IUPAC2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCN(C)CCOC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO4/c1-14(2)5-6-18-13(15)10-3-4-11-12(9-10)17-8-7-16-11/h3-4,9H,5-8H2,1-2H3
InChIKeyJHEGJJVATNSAPK-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.18
Rot. Bonds4

About 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate

2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 3457414) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID3457414
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCN(C)CCOC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H17NO4/c1-14(2)5-6-18-13(15)10-3-4-11-12(9-10)17-8-7-16-11/h3-4,9H,5-8H2,1-2H3
InChIKeyJHEGJJVATNSAPK-UHFFFAOYSA-N
XLogP1.18
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 ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
CID 21228916
2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
CID 53314497
2-(diethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2864468
2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 661562
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 54315813
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841697
2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 3457414) is 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CN(C)CCOC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is JHEGJJVATNSAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-14(2)5-6-18-13(15)10-3-4-11-12(9-10)17-8-7-16-11/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 3457414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).