1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone

C14H20BrNO2S — CID 114237489

IUPAC1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone
SMILESCOc1ccc(C(=O)CN(C)CCCSC)cc1Br
InChIInChI=1S/C14H20BrNO2S/c1-16(7-4-8-19-3)10-13(17)11-5-6-14(18-2)12(15)9-11/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyCIFIUCFQBXKZTA-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.33
Rot. Bonds8

About 1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone

1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone (PubChem CID 114237489) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone
PubChem CID114237489
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone
SMILESCOc1ccc(C(=O)CN(C)CCCSC)cc1Br
InChIInChI=1S/C14H20BrNO2S/c1-16(7-4-8-19-3)10-13(17)11-5-6-14(18-2)12(15)9-11/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyCIFIUCFQBXKZTA-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680952
1-(3-bromo-4-methoxyphenyl)-2-[methyl-[(2-methylcyclopropyl)methyl]amino]ethanone
CID 63865178
1-(3-bromo-4-methoxyphenyl)-2-[cyclopentylmethyl(methyl)amino]ethanone
CID 63630548
2-[3-(dimethylamino)propyl-methylamino]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 63700928
1-(3-bromo-4-methoxyphenyl)-2-[methyl(thiophen-3-ylmethyl)amino]ethanone
CID 62051214
2-[butyl(methyl)amino]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43227810
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]ethanone
CID 62029753
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
1-(3-bromo-4-methoxyphenyl)-2-[methyl-(4-methylcyclohexyl)amino]ethanone
CID 60681492
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(3-bromo-4-methoxyphenyl)-2-propylsulfanylethanone
CID 43802116

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone (CID 114237489) is 1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone is COc1ccc(C(=O)CN(C)CCCSC)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone?
The InChIKey is CIFIUCFQBXKZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-16(7-4-8-19-3)10-13(17)11-5-6-14(18-2)12(15)9-11/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone?
1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone has a molecular weight of 346.29 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-[methyl(3-methylsulfanylpropyl)amino]ethanone is sourced from PubChem (CID 114237489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).