1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone

C11H12ClNO3 — CID 84702820

IUPAC1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(Cl)c2c(c1C)OCO2
InChIInChI=1S/C11H12ClNO3/c1-6-7(9(14)4-13-2)3-8(12)11-10(6)15-5-16-11/h3,13H,4-5H2,1-2H3
InChIKeyPJNVKDFOIMQSIF-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.78
Rot. Bonds3

About 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone

1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone (PubChem CID 84702820) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
PubChem CID84702820
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc(Cl)c2c(c1C)OCO2
InChIInChI=1S/C11H12ClNO3/c1-6-7(9(14)4-13-2)3-8(12)11-10(6)15-5-16-11/h3,13H,4-5H2,1-2H3
InChIKeyPJNVKDFOIMQSIF-UHFFFAOYSA-N
XLogP1.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117356143
2-amino-1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84702824
1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
CID 117479462
6-chloro-7-[2-(methylamino)acetyl]-1,3-benzodioxole-4-carbaldehyde
CID 117392013
3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one
CID 117427376
1-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)ethanone
CID 84690721
2-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanol
CID 117305862
2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone
CID 84713144
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone
CID 84701165
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone
CID 117452218
1-(4,5-dihydroxy-2,3-dimethylphenyl)-2-(methylamino)ethanone
CID 117298446

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone?
The IUPAC name of 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone (CID 84702820) is 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone is CNCC(=O)c1cc(Cl)c2c(c1C)OCO2.
What is the InChIKey of 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone?
The InChIKey is PJNVKDFOIMQSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-6-7(9(14)4-13-2)3-8(12)11-10(6)15-5-16-11/h3,13H,4-5H2,1-2H3.
What are the key properties of 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone?
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone has a molecular weight of 241.67 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 84702820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).