1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one

C13H17NO3 — CID 116860007

IUPAC1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one
SMILESCC(=O)C(c1cc2c(cc1C)OCO2)N(C)C
InChIInChI=1S/C13H17NO3/c1-8-5-11-12(17-7-16-11)6-10(8)13(9(2)15)14(3)4/h5-6,13H,7H2,1-4H3
InChIKeyBBFCMFSJWPPITP-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.92
Rot. Bonds3

About 1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one

1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one (PubChem CID 116860007) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one
PubChem CID116860007
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one
SMILESCC(=O)C(c1cc2c(cc1C)OCO2)N(C)C
InChIInChI=1S/C13H17NO3/c1-8-5-11-12(17-7-16-11)6-10(8)13(9(2)15)14(3)4/h5-6,13H,7H2,1-4H3
InChIKeyBBFCMFSJWPPITP-UHFFFAOYSA-N
XLogP1.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,5-dimethoxy-2-methylphenyl)-1-(dimethylamino)propan-2-one
CID 116859967
2-amino-N-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)acetamide
CID 116850457
2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279
N'-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)propanehydrazide
CID 116847099
amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol
CID 116939551
1-[amino-(6-methyl-1,3-benzodioxol-5-yl)methyl]cyclobutane-1-carboxylic acid
CID 116944122
2,2-dimethyl-3-(methylamino)-3-(6-methyl-1,3-benzodioxol-5-yl)propanoic acid
CID 116953267
1-(6-methyl-1,3-benzodioxol-5-yl)ethanesulfonyl chloride
CID 116866355
1-N,1-N-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diamine
CID 116905628
3-(6-methyl-1,3-benzodioxol-5-yl)butanal
CID 117294630
N'-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanediamine
CID 116939392
1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 116942599

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one?
The IUPAC name of 1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one (CID 116860007) is 1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one.
What is the SMILES notation for 1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one?
The canonical SMILES for 1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one is CC(=O)C(c1cc2c(cc1C)OCO2)N(C)C.
What is the InChIKey of 1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one?
The InChIKey is BBFCMFSJWPPITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-5-11-12(17-7-16-11)6-10(8)13(9(2)15)14(3)4/h5-6,13H,7H2,1-4H3.
What are the key properties of 1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one?
1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one has a molecular weight of 235.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-one is sourced from PubChem (CID 116860007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).