2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone

C12H15NO4 — CID 117346426

IUPAC2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
SMILESCOCc1c(C(=O)CN)ccc2c1OCCO2
InChIInChI=1S/C12H15NO4/c1-15-7-9-8(10(14)6-13)2-3-11-12(9)17-5-4-16-11/h2-3H,4-7,13H2,1H3
InChIKeyBHFPSOZHXYAZFM-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.75
Rot. Bonds4

About 2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone

2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone (PubChem CID 117346426) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
PubChem CID117346426
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
SMILESCOCc1c(C(=O)CN)ccc2c1OCCO2
InChIInChI=1S/C12H15NO4/c1-15-7-9-8(10(14)6-13)2-3-11-12(9)17-5-4-16-11/h2-3H,4-7,13H2,1H3
InChIKeyBHFPSOZHXYAZFM-UHFFFAOYSA-N
XLogP0.75
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone
CID 117319352
O-[[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]hydroxylamine
CID 117323146
2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117460641
[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonyl chloride
CID 117472649
1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-methylpropan-2-amine
CID 117381667
2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 117397512
[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117443998
1-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanol
CID 117321785
ethyl 2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 15613478
2-amino-1-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 84689626
2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 117321473
2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 117483080

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone?
The IUPAC name of 2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone (CID 117346426) is 2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone.
What is the SMILES notation for 2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone?
The canonical SMILES for 2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone is COCc1c(C(=O)CN)ccc2c1OCCO2.
What is the InChIKey of 2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone?
The InChIKey is BHFPSOZHXYAZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-15-7-9-8(10(14)6-13)2-3-11-12(9)17-5-4-16-11/h2-3H,4-7,13H2,1H3.
What are the key properties of 2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone?
2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone has a molecular weight of 237.25 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone is sourced from PubChem (CID 117346426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).