2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C14H19NO3 — CID 82101698

IUPAC2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCC(C)(C)NCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO3/c1-14(2,3)15-9-11(16)10-4-5-12-13(8-10)18-7-6-17-12/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyQPTBDGLYASWDRE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.03
Rot. Bonds3

About 2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 82101698) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID82101698
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESCC(C)(C)NCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO3/c1-14(2,3)15-9-11(16)10-4-5-12-13(8-10)18-7-6-17-12/h4-5,8,15H,6-7,9H2,1-3H3
InChIKeyQPTBDGLYASWDRE-UHFFFAOYSA-N
XLogP2.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
CID 82116531
1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone
CID 143294185
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,4-dimethylpentane-1,3-dione
CID 28896519
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-one
CID 43159876
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dioxobutanoate
CID 4736883
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethoxyanilino)ethanone
CID 110823927
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
N-(2-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 65110138
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]butanoic acid
CID 82101718
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
2-(3-chloro-4-methoxyanilino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110823924

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 82101698) is 2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is CC(C)(C)NCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is QPTBDGLYASWDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-14(2,3)15-9-11(16)10-4-5-12-13(8-10)18-7-6-17-12/h4-5,8,15H,6-7,9H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 249.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 82101698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).