2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride

C15H22ClNO4 — CID 2893826

IUPAC2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride
SMILESCC(C)N(C)CCOC(=O)C1COc2ccccc2O1.Cl
InChIInChI=1S/C15H21NO4.ClH/c1-11(2)16(3)8-9-18-15(17)14-10-19-12-6-4-5-7-13(12)20-14;/h4-7,11,14H,8-10H2,1-3H3;1H
InChIKeyZZVGNRKZHAIJOZ-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.13
Rot. Bonds5

About 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride

2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride (PubChem CID 2893826) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride
PubChem CID2893826
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Name2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride
SMILESCC(C)N(C)CCOC(=O)C1COc2ccccc2O1.Cl
InChIInChI=1S/C15H21NO4.ClH/c1-11(2)16(3)8-9-18-15(17)14-10-19-12-6-4-5-7-13(12)20-14;/h4-7,11,14H,8-10H2,1-3H3;1H
InChIKeyZZVGNRKZHAIJOZ-UHFFFAOYSA-N
XLogP2.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Promolate
CID 71133
ethyl N-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)glycinate
CID 3756954
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 3911564
2,3-Dihydro-1,4-benzodioxin-3-yl(morpholin-4-yl)methanone
CID 2867174
N-(propan-2-yl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 3138623
N,N-Diethyl-2,3-dihydro-1,4-benzodioxin-2-methanamine
CID 13718
Ethyl 2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 151226
3-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-ethylamino]-propionic acid ethyl ester
CID 645599
[2-(2-Isopropoxyphenoxy)ethyl]dimethylamine oxalate
CID 2934627
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylethanamine
CID 15559211
4-[6-(2-Methoxyphenoxy)hexyl]morpholine;oxalic acid
CID 16188860
(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-(2-methyl-piperidin-1-yl)-methanone
CID 3156987

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride?
The IUPAC name of 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride (CID 2893826) is 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride.
What is the SMILES notation for 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride?
The canonical SMILES for 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride is CC(C)N(C)CCOC(=O)C1COc2ccccc2O1.Cl.
What is the InChIKey of 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride?
The InChIKey is ZZVGNRKZHAIJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4.ClH/c1-11(2)16(3)8-9-18-15(17)14-10-19-12-6-4-5-7-13(12)20-14;/h4-7,11,14H,8-10H2,1-3H3;1H.
What are the key properties of 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride?
2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride has a molecular weight of 315.80 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-3-carboxylate;hydrochloride is sourced from PubChem (CID 2893826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).