2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride

C15H21ClNO4- — CID 53314497

IUPAC2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
SMILESCC(C)N(C)CCOC(=O)c1ccc2c(c1)OCCO2.[Cl-]
InChIInChI=1S/C15H21NO4.ClH/c1-11(2)16(3)6-7-20-15(17)12-4-5-13-14(10-12)19-9-8-18-13;/h4-5,10-11H,6-9H2,1-3H3;1H/p-1
InChIKeySOXVUXCYYULTDV-UHFFFAOYSA-M
MW314.79 g/mol
LogP-1.04
Rot. Bonds5

About 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride

2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride (PubChem CID 53314497) has the molecular formula C15H21ClNO4- and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride.

Molecular Properties

Compound Name2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
PubChem CID53314497
Molecular FormulaC15H21ClNO4-
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride
SMILESCC(C)N(C)CCOC(=O)c1ccc2c(c1)OCCO2.[Cl-]
InChIInChI=1S/C15H21NO4.ClH/c1-11(2)16(3)6-7-20-15(17)12-4-5-13-14(10-12)19-9-8-18-13;/h4-5,10-11H,6-9H2,1-3H3;1H/p-1
InChIKeySOXVUXCYYULTDV-UHFFFAOYSA-M
XLogP-1.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 5-1.04
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-(dimethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3457414
2-[benzyl(methyl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 661562
2-(diethylamino)ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate;hydrochloride
CID 2864468
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55368032
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
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417009
[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-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491217

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride?
The IUPAC name of 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride (CID 53314497) is 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride.
What is the SMILES notation for 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride?
The canonical SMILES for 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride is CC(C)N(C)CCOC(=O)c1ccc2c(c1)OCCO2.[Cl-].
What is the InChIKey of 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride?
The InChIKey is SOXVUXCYYULTDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21NO4.ClH/c1-11(2)16(3)6-7-20-15(17)12-4-5-13-14(10-12)19-9-8-18-13;/h4-5,10-11H,6-9H2,1-3H3;1H/p-1.
What are the key properties of 2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride?
2-[methyl(propan-2-yl)amino]ethyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate chloride has a molecular weight of 314.79 g/mol, XLogP of -1.04, 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-6-carboxylate chloride is sourced from PubChem (CID 53314497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).