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

C13H17ClNO4- — CID 21228916

IUPAC2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
SMILESCN(C)CCOC(=O)c1ccc2c(c1)OCCO2.[Cl-]
InChIInChI=1S/C13H17NO4.ClH/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;1H/p-1
InChIKeyYQVQDDZCLPNHQR-UHFFFAOYSA-M
MW286.74 g/mol
LogP-1.82
Rot. Bonds4

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

2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride (PubChem CID 21228916) has the molecular formula C13H17ClNO4- and a molecular weight of 286.74 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
PubChem CID21228916
Molecular FormulaC13H17ClNO4-
Molecular Weight286.74 g/mol
Exact Mass286.09
IUPAC Name2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
SMILESCN(C)CCOC(=O)c1ccc2c(c1)OCCO2.[Cl-]
InChIInChI=1S/C13H17NO4.ClH/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;1H/p-1
InChIKeyYQVQDDZCLPNHQR-UHFFFAOYSA-M
XLogP-1.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 5-1.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3457414
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 chloride?
The IUPAC name of 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride (CID 21228916) is 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride.
What is the SMILES notation for 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride?
The canonical SMILES for 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride is CN(C)CCOC(=O)c1ccc2c(c1)OCCO2.[Cl-].
What is the InChIKey of 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride?
The InChIKey is YQVQDDZCLPNHQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO4.ClH/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;1H/p-1.
What are the key properties of 2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride?
2-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride has a molecular weight of 286.74 g/mol, XLogP of -1.82, 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 chloride is sourced from PubChem (CID 21228916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).