methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate

C15H21NO4 — CID 43583941

IUPACmethyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate
SMILESCOC(=O)C(NCc1cccc2c1OCCO2)C(C)C
InChIInChI=1S/C15H21NO4/c1-10(2)13(15(17)18-3)16-9-11-5-4-6-12-14(11)20-8-7-19-12/h4-6,10,13,16H,7-9H2,1-3H3
InChIKeyYXHUTHILXKRHRF-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.75
Rot. Bonds5

About methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate

methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate (PubChem CID 43583941) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate
PubChem CID43583941
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate
SMILESCOC(=O)C(NCc1cccc2c1OCCO2)C(C)C
InChIInChI=1S/C15H21NO4/c1-10(2)13(15(17)18-3)16-9-11-5-4-6-12-14(11)20-8-7-19-12/h4-6,10,13,16H,7-9H2,1-3H3
InChIKeyYXHUTHILXKRHRF-UHFFFAOYSA-N
XLogP1.75
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanoate
CID 43723549
3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)butanamide
CID 115677046
2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-methylbutane-1,2-diamine
CID 114176310
(2S)-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propan-1-ol
CID 93187642
(2S)-2-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)propane-1,2-diamine
CID 104867725
N-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)propanamide
CID 115595938
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-ethylpentan-2-amine
CID 63843116
N-[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)ethyl]-2-methylpropanamide
CID 43583637
3-(1,3-benzodioxol-4-ylmethylamino)butanamide
CID 115676498
(1R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81348346
(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81347629
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpropan-1-amine
CID 43583302

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate?
The IUPAC name of methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate (CID 43583941) is methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate is COC(=O)C(NCc1cccc2c1OCCO2)C(C)C.
What is the InChIKey of methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate?
The InChIKey is YXHUTHILXKRHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)13(15(17)18-3)16-9-11-5-4-6-12-14(11)20-8-7-19-12/h4-6,10,13,16H,7-9H2,1-3H3.
What are the key properties of methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate?
methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate has a molecular weight of 279.34 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)-3-methylbutanoate is sourced from PubChem (CID 43583941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).