3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine

C12H18BrNO2S — CID 81194050

IUPAC3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine
SMILESCOc1ccc(CS(=O)C(C)CCN)cc1Br
InChIInChI=1S/C12H18BrNO2S/c1-9(5-6-14)17(15)8-10-3-4-12(16-2)11(13)7-10/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyIFBRSLNZSXBIOL-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.44
Rot. Bonds6

About 3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine

3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine (PubChem CID 81194050) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine
PubChem CID81194050
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine
SMILESCOc1ccc(CS(=O)C(C)CCN)cc1Br
InChIInChI=1S/C12H18BrNO2S/c1-9(5-6-14)17(15)8-10-3-4-12(16-2)11(13)7-10/h3-4,7,9H,5-6,8,14H2,1-2H3
InChIKeyIFBRSLNZSXBIOL-UHFFFAOYSA-N
XLogP2.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 54970697
3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195407
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202831
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195398
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
N-(1-aminopropan-2-yl)-3-(3-bromo-4-methoxyphenyl)-N-methylpropanamide
CID 119582485
4-[(3-bromo-4-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81182298
2-(3-bromo-4-methoxyphenyl)ethanamine;(3,5-dimethylphenyl)methanamine
CID 158549441
1-(3-bromo-4-methoxyphenyl)-3,4-dimethylpentan-2-ol
CID 115779394

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine (CID 81194050) is 3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine is COc1ccc(CS(=O)C(C)CCN)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine?
The InChIKey is IFBRSLNZSXBIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-9(5-6-14)17(15)8-10-3-4-12(16-2)11(13)7-10/h3-4,7,9H,5-6,8,14H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine?
3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine has a molecular weight of 320.25 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methylsulfinyl]butan-1-amine is sourced from PubChem (CID 81194050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).