1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine

C15H22BrNOS — CID 115719847

IUPAC1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine
SMILESCOc1ccc(C(C)NCC2CCSCC2)cc1Br
InChIInChI=1S/C15H22BrNOS/c1-11(17-10-12-5-7-19-8-6-12)13-3-4-15(18-2)14(16)9-13/h3-4,9,11-12,17H,5-8,10H2,1-2H3
InChIKeyOSJBVGBQBIJXOD-UHFFFAOYSA-N
MW344.32 g/mol
LogP4.25
Rot. Bonds5

About 1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine

1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine (PubChem CID 115719847) has the molecular formula C15H22BrNOS and a molecular weight of 344.32 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine
PubChem CID115719847
Molecular FormulaC15H22BrNOS
Molecular Weight344.32 g/mol
Exact Mass343.06
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine
SMILESCOc1ccc(C(C)NCC2CCSCC2)cc1Br
InChIInChI=1S/C15H22BrNOS/c1-11(17-10-12-5-7-19-8-6-12)13-3-4-15(18-2)14(16)9-13/h3-4,9,11-12,17H,5-8,10H2,1-2H3
InChIKeyOSJBVGBQBIJXOD-UHFFFAOYSA-N
XLogP4.25
TPSA21.26 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 ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-(thiolan-2-ylmethyl)ethanamine
CID 80585229
1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207365
1-(3-bromo-4-methoxyphenyl)-N-[(1-ethylpyrrolidin-3-yl)methyl]ethanamine
CID 60857351
(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-(cyclopropylmethylamino)acetamide
CID 60866567
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-N'-cyclopentyl-N'-methylethane-1,2-diamine
CID 63314672
1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115720001
2-(3-bromo-4-methoxyphenyl)-2-(cyclopropylmethylamino)acetamide
CID 54916019
4-[1-(3-bromo-4-methoxyphenyl)ethylamino]butan-2-ol
CID 64912156
3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 65036741
3-bromo-4-methoxy-N-(thiolan-3-ylmethyl)aniline
CID 107132181
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine (CID 115719847) is 1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine is COc1ccc(C(C)NCC2CCSCC2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine?
The InChIKey is OSJBVGBQBIJXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNOS/c1-11(17-10-12-5-7-19-8-6-12)13-3-4-15(18-2)14(16)9-13/h3-4,9,11-12,17H,5-8,10H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine?
1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine has a molecular weight of 344.32 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-(thian-4-ylmethyl)ethanamine is sourced from PubChem (CID 115719847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).