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

C11H14ClNO3 — CID 76967945

IUPAC(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
SMILESCN[C@@H](C)C(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C11H13NO3.ClH/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9;/h3-5,7,12H,6H2,1-2H3;1H/t7-;/m0./s1
InChIKeyGASYWEXOTOXXLK-FJXQXJEOSA-N
MW243.69 g/mol
LogP1.63
Rot. Bonds3

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

(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride (PubChem CID 76967945) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is (2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
PubChem CID76967945
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
SMILESCN[C@@H](C)C(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C11H13NO3.ClH/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9;/h3-5,7,12H,6H2,1-2H3;1H/t7-;/m0./s1
InChIKeyGASYWEXOTOXXLK-FJXQXJEOSA-N
XLogP1.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
CID 174080879
CID 174080879
1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride
CID 169435354
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
CID 117065179
1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one
CID 167488987
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
1-(7-methoxy-1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 132988633
CID 174080920
CID 174080920

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride?
The IUPAC name of (2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride (CID 76967945) is (2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride?
The canonical SMILES for (2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride is CN[C@@H](C)C(=O)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of (2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride?
The InChIKey is GASYWEXOTOXXLK-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H13NO3.ClH/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9;/h3-5,7,12H,6H2,1-2H3;1H/t7-;/m0./s1.
What are the key properties of (2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride?
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride has a molecular weight of 243.69 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 76967945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).