3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine

C12H14BrNO2S — CID 117196783

IUPAC3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=Cc2cccc(Br)c2S1(=O)=O
InChIInChI=1S/C12H14BrNO2S/c1-14-7-3-5-10-8-9-4-2-6-11(13)12(9)17(10,15)16/h2,4,6,8,14H,3,5,7H2,1H3
InChIKeyHMMHURYSLRJCII-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.58
Rot. Bonds4

About 3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine

3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine (PubChem CID 117196783) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is 3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
PubChem CID117196783
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
SMILESCNCCCC1=Cc2cccc(Br)c2S1(=O)=O
InChIInChI=1S/C12H14BrNO2S/c1-14-7-3-5-10-8-9-4-2-6-11(13)12(9)17(10,15)16/h2,4,6,8,14H,3,5,7H2,1H3
InChIKeyHMMHURYSLRJCII-UHFFFAOYSA-N
XLogP2.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
CID 117196774
3-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine
CID 117195887
3-(2-bromo-6-methylphenyl)-N-methylpropan-1-amine
CID 84737080
3-bromo-2-[3-(methylamino)propyl]phenol
CID 84737240
1-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanone
CID 117196747
N-methyl-3-(2-methyl-1,1-dioxo-1-benzothiophen-4-yl)propan-1-amine
CID 117204313
3-(4-bromo-1-benzothiophen-3-yl)-N-methylpropan-1-amine
CID 117194851
N-methyl-3-(3-methyl-1,1-dioxo-1-benzothiophen-7-yl)propan-1-amine
CID 117205341
2-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117195882
2-(4-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117194411
3-(7-bromo-1-benzofuran-3-yl)-N-methylpropan-1-amine
CID 117197482
3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117196795

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine (CID 117196783) is 3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine is CNCCCC1=Cc2cccc(Br)c2S1(=O)=O.
What is the InChIKey of 3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
The InChIKey is HMMHURYSLRJCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c1-14-7-3-5-10-8-9-4-2-6-11(13)12(9)17(10,15)16/h2,4,6,8,14H,3,5,7H2,1H3.
What are the key properties of 3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine?
3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine has a molecular weight of 316.22 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 117196783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).