1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine

C15H22BrNOS — CID 62997494

IUPAC1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(SC1CCOCC1)c1ccccc1Br
InChIInChI=1S/C15H22BrNOS/c1-2-14(17)15(12-5-3-4-6-13(12)16)19-11-7-9-18-10-8-11/h3-6,11,14-15H,2,7-10,17H2,1H3
InChIKeyRHWUVHYJPQXHPS-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.14
Rot. Bonds5

About 1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine

1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine (PubChem CID 62997494) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine
PubChem CID62997494
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine
SMILESCCC(N)C(SC1CCOCC1)c1ccccc1Br
InChIInChI=1S/C15H22BrNOS/c1-2-14(17)15(12-5-3-4-6-13(12)16)19-11-7-9-18-10-8-11/h3-6,11,14-15H,2,7-10,17H2,1H3
InChIKeyRHWUVHYJPQXHPS-UHFFFAOYSA-N
XLogP4.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(oxan-4-ylsulfanyl)-1-thiophen-2-ylbutan-2-amine
CID 62995172
1-(2-chlorophenyl)-1-cyclopentylsulfanylbutan-2-amine
CID 63115131
1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
CID 79325822
1-(2-methoxyphenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
CID 79325944
1-(2-bromophenyl)-1-(2-chlorophenyl)sulfanylbutan-2-amine
CID 63537237
1-(2-bromophenyl)-1-(2-methylsulfonylethylsulfanyl)butan-2-amine
CID 63658849
4-[1-(2-bromophenyl)ethyl]oxane
CID 115050138
1-(2-bromophenyl)-1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]butan-2-amine
CID 106922077
1-cyclopentylsulfanyl-1-(furan-2-yl)butan-2-amine
CID 63115035
1-(3-bromophenyl)-1-cyclohexylsulfanylbutan-2-amine
CID 63538084
1-(2-bromophenyl)-1-(oxan-4-ylmethoxy)propan-2-amine
CID 62382399
1-[2-(oxan-4-ylsulfanyl)phenyl]ethanamine
CID 62996267

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine?
The IUPAC name of 1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine (CID 62997494) is 1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine is CCC(N)C(SC1CCOCC1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine?
The InChIKey is RHWUVHYJPQXHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-2-14(17)15(12-5-3-4-6-13(12)16)19-11-7-9-18-10-8-11/h3-6,11,14-15H,2,7-10,17H2,1H3.
What are the key properties of 1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine?
1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine has a molecular weight of 344.32 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-1-(oxan-4-ylsulfanyl)butan-2-amine is sourced from PubChem (CID 62997494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).