2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone

C11H13NO4 — CID 117319352

IUPAC2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone
SMILESCOCc1c(C(=O)CN)ccc2c1OCO2
InChIInChI=1S/C11H13NO4/c1-14-5-8-7(9(13)4-12)2-3-10-11(8)16-6-15-10/h2-3H,4-6,12H2,1H3
InChIKeyFJOIIYRKMWCRBP-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.70
Rot. Bonds4

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

2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone (PubChem CID 117319352) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone
PubChem CID117319352
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone
SMILESCOCc1c(C(=O)CN)ccc2c1OCO2
InChIInChI=1S/C11H13NO4/c1-14-5-8-7(9(13)4-12)2-3-10-11(8)16-6-15-10/h2-3H,4-6,12H2,1H3
InChIKeyFJOIIYRKMWCRBP-UHFFFAOYSA-N
XLogP0.70
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
CID 117346426
2-[5-(methoxymethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 117321473
1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanamine
CID 117298689
methyl 4-(methylsulfanylmethyl)-1,3-benzodioxole-5-carboxylate
CID 18989129
3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117430859
2-amino-1-[2,3-difluoro-4-(methoxymethyl)phenyl]ethanone
CID 117306249
ethyl 3-(4-methyl-1,3-benzodioxol-5-yl)-3-oxopropanoate
CID 70925429
3-amino-1-[6-(methoxymethyl)-1,3-benzodioxol-5-yl]propan-1-one
CID 117346548
[5-(3-aminopropanoyl)-1,3-benzodioxol-4-yl]boronic acid
CID 117345900
O-[[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]hydroxylamine
CID 117323146
[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonyl chloride
CID 117472649
2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 117460641

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone?
The IUPAC name of 2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone (CID 117319352) is 2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone.
What is the SMILES notation for 2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone?
The canonical SMILES for 2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone is COCc1c(C(=O)CN)ccc2c1OCO2.
What is the InChIKey of 2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone?
The InChIKey is FJOIIYRKMWCRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-14-5-8-7(9(13)4-12)2-3-10-11(8)16-6-15-10/h2-3H,4-6,12H2,1H3.
What are the key properties of 2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone?
2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone has a molecular weight of 223.23 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(methoxymethyl)-1,3-benzodioxol-5-yl]ethanone is sourced from PubChem (CID 117319352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).