1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride

C12H16ClNO3 — CID 169435354

IUPAC1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride
SMILESCl.[2H]C([2H])([2H])CC(NC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO3.ClH/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10;/h4-6,9,13H,3,7H2,1-2H3;1H/i1D3;
InChIKeyKCJFEZQEDOBEOT-NIIDSAIPSA-N
MW260.74 g/mol
LogP2.02
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride

1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride (PubChem CID 169435354) has the molecular formula C12H16ClNO3 and a molecular weight of 260.74 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride
PubChem CID169435354
Molecular FormulaC12H16ClNO3
Molecular Weight260.74 g/mol
Exact Mass260.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride
SMILESCl.[2H]C([2H])([2H])CC(NC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO3.ClH/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10;/h4-6,9,13H,3,7H2,1-2H3;1H/i1D3;
InChIKeyKCJFEZQEDOBEOT-NIIDSAIPSA-N
XLogP2.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
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;methane
CID 117065179
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one
CID 167488929
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
CID 174080879
CID 174080879
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831
1-(1,3-benzodioxol-5-yl)-2-(1,1,2-trifluoroethylamino)propan-1-one
CID 167488987

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride (CID 169435354) is 1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride is Cl.[2H]C([2H])([2H])CC(NC)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride?
The InChIKey is KCJFEZQEDOBEOT-NIIDSAIPSA-N. The full InChI is InChI=1S/C12H15NO3.ClH/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10;/h4-6,9,13H,3,7H2,1-2H3;1H/i1D3;.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride?
1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride has a molecular weight of 260.74 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride is sourced from PubChem (CID 169435354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).