1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one

C12H15NO4 — CID 132988636

IUPAC1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one
SMILESCNC(C)C(=O)c1cc2c(cc1OC)OCO2
InChIInChI=1S/C12H15NO4/c1-7(13-2)12(14)8-4-10-11(17-6-16-10)5-9(8)15-3/h4-5,7,13H,6H2,1-3H3
InChIKeySONSUHOOEIVPFR-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.21
Rot. Bonds4

About 1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one

1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one (PubChem CID 132988636) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one.

Molecular Properties

Compound Name1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one
PubChem CID132988636
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one
SMILESCNC(C)C(=O)c1cc2c(cc1OC)OCO2
InChIInChI=1S/C12H15NO4/c1-7(13-2)12(14)8-4-10-11(17-6-16-10)5-9(8)15-3/h4-5,7,13H,6H2,1-3H3
InChIKeySONSUHOOEIVPFR-UHFFFAOYSA-N
XLogP1.21
TPSA56.79 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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 132988633
1-(4-ethyl-2,5-dimethoxyphenyl)-2-(methylamino)propan-1-one
CID 112514041
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
6-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 57422331
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-2-methylpropane-1,3-dione
CID 42607646
6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 61035358
6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 54980156
1-(2,5-dimethoxyphenyl)-2-(propan-2-ylamino)propan-1-one
CID 82101101
2-amino-N-[1-(6-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]-3-methylbutanamide
CID 170290709
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethoxyphenyl)acetamide
CID 146380030
5-methoxy-6-methylsulfanyl-1,3-benzodioxole
CID 123594562
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylethanone
CID 170759940

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one?
The IUPAC name of 1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one (CID 132988636) is 1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one.
What is the SMILES notation for 1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one?
The canonical SMILES for 1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one is CNC(C)C(=O)c1cc2c(cc1OC)OCO2.
What is the InChIKey of 1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one?
The InChIKey is SONSUHOOEIVPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-7(13-2)12(14)8-4-10-11(17-6-16-10)5-9(8)15-3/h4-5,7,13H,6H2,1-3H3.
What are the key properties of 1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one?
1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one has a molecular weight of 237.25 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one is sourced from PubChem (CID 132988636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).