3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one

C12H15NO4 — CID 117346548

IUPAC3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one
SMILESCOCc1cc2c(cc1C(=O)CCN)OCO2
InChIInChI=1S/C12H15NO4/c1-15-6-8-4-11-12(17-7-16-11)5-9(8)10(14)2-3-13/h4-5H,2-3,6-7,13H2,1H3
InChIKeyOTDYKULHILJQDH-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.09
Rot. Bonds5

About 3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one

3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one (PubChem CID 117346548) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one
PubChem CID117346548
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one
SMILESCOCc1cc2c(cc1C(=O)CCN)OCO2
InChIInChI=1S/C12H15NO4/c1-15-6-8-4-11-12(17-7-16-11)5-9(8)10(14)2-3-13/h4-5H,2-3,6-7,13H2,1H3
InChIKeyOTDYKULHILJQDH-UHFFFAOYSA-N
XLogP1.09
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-1-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-one
CID 117322870
3-amino-1-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]propan-1-one
CID 117366578
3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117430859
N-[(E)-3-(benzenesulfonyl)-2-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]prop-1-enyl]-N-oxidohydroxylamine
CID 21148839
3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 117322864
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90354573
2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone
CID 117319352
3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117356143
methyl 6-fluoro-1,3-benzodioxole-5-carboxylate
CID 166609696
[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117345900
O-[[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]hydroxylamine
CID 117323149
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one?
The IUPAC name of 3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one (CID 117346548) is 3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one.
What is the SMILES notation for 3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one?
The canonical SMILES for 3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one is COCc1cc2c(cc1C(=O)CCN)OCO2.
What is the InChIKey of 3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one?
The InChIKey is OTDYKULHILJQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-15-6-8-4-11-12(17-7-16-11)5-9(8)10(14)2-3-13/h4-5H,2-3,6-7,13H2,1H3.
What are the key properties of 3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one?
3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one has a molecular weight of 237.25 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one is sourced from PubChem (CID 117346548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).