3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one

C11H12ClNO3 — CID 117356143

IUPAC3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one
SMILESCc1c(C(=O)CCN)cc(Cl)c2c1OCO2
InChIInChI=1S/C11H12ClNO3/c1-6-7(9(14)2-3-13)4-8(12)11-10(6)15-5-16-11/h4H,2-3,5,13H2,1H3
InChIKeyYILJLOHFKZHDPS-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.91
Rot. Bonds3

About 3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one

3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one (PubChem CID 117356143) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one
PubChem CID117356143
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one
SMILESCc1c(C(=O)CCN)cc(Cl)c2c1OCO2
InChIInChI=1S/C11H12ClNO3/c1-6-7(9(14)2-3-13)4-8(12)11-10(6)15-5-16-11/h4H,2-3,5,13H2,1H3
InChIKeyYILJLOHFKZHDPS-UHFFFAOYSA-N
XLogP1.91
TPSA61.55 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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
CID 84702820
2-amino-1-(5-chloro-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84702824
2-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 84679955
2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone
CID 84713144
2-amino-1-(8-chloro-5-methyl-3,4-dihydro-2H-chromen-6-yl)ethanone
CID 84701574
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
3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117430859
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
3-amino-1-(5-chloro-3-methoxy-2-methylphenyl)propan-1-one
CID 117327645
3-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-3-methylbutanoic acid
CID 117429705

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one?
The IUPAC name of 3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one (CID 117356143) is 3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one is Cc1c(C(=O)CCN)cc(Cl)c2c1OCO2.
What is the InChIKey of 3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one?
The InChIKey is YILJLOHFKZHDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-6-7(9(14)2-3-13)4-8(12)11-10(6)15-5-16-11/h4H,2-3,5,13H2,1H3.
What are the key properties of 3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one?
3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one has a molecular weight of 241.67 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)propan-1-one is sourced from PubChem (CID 117356143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).