1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride

C12H16ClNO4 — CID 132988633

IUPAC1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
SMILESCNC(C)C(=O)c1cc(OC)c2c(c1)OCO2.Cl
InChIInChI=1S/C12H15NO4.ClH/c1-7(13-2)11(14)8-4-9(15-3)12-10(5-8)16-6-17-12;/h4-5,7,13H,6H2,1-3H3;1H
InChIKeyGNJPVPAVBRRRPU-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.64
Rot. Bonds4

About 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride

1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride (PubChem CID 132988633) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
PubChem CID132988633
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
SMILESCNC(C)C(=O)c1cc(OC)c2c(c1)OCO2.Cl
InChIInChI=1S/C12H15NO4.ClH/c1-7(13-2)11(14)8-4-9(15-3)12-10(5-8)16-6-17-12;/h4-5,7,13H,6H2,1-3H3;1H
InChIKeyGNJPVPAVBRRRPU-UHFFFAOYSA-N
XLogP1.64
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one
CID 132988636
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
methyl 2-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-oxopropanoate
CID 54020077
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid
CID 630392
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate
CID 104864935
3,4-dimethoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6733172
5-methoxy-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27787649
methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 113480937

Frequently Asked Questions

What is the IUPAC name of 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride (CID 132988633) is 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride is CNC(C)C(=O)c1cc(OC)c2c(c1)OCO2.Cl.
What is the InChIKey of 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride?
The InChIKey is GNJPVPAVBRRRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.ClH/c1-7(13-2)11(14)8-4-9(15-3)12-10(5-8)16-6-17-12;/h4-5,7,13H,6H2,1-3H3;1H.
What are the key properties of 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride?
1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride has a molecular weight of 273.72 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 132988633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).