2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine

C14H20BrNOS — CID 80626770

IUPAC2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine
SMILESCOc1ccc(Br)c(CC(N)C2CCCCS2)c1
InChIInChI=1S/C14H20BrNOS/c1-17-11-5-6-12(15)10(8-11)9-13(16)14-4-2-3-7-18-14/h5-6,8,13-14H,2-4,7,9,16H2,1H3
InChIKeyQNVHSCMLSBPNOJ-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.61
Rot. Bonds4

About 2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine

2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine (PubChem CID 80626770) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine
PubChem CID80626770
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC Name2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine
SMILESCOc1ccc(Br)c(CC(N)C2CCCCS2)c1
InChIInChI=1S/C14H20BrNOS/c1-17-11-5-6-12(15)10(8-11)9-13(16)14-4-2-3-7-18-14/h5-6,8,13-14H,2-4,7,9,16H2,1H3
InChIKeyQNVHSCMLSBPNOJ-UHFFFAOYSA-N
XLogP3.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80627452
1-(6-bicyclo[3.1.0]hexanyl)-2-(2-bromo-5-methoxyphenyl)ethanamine
CID 115862194
2-(2-bromophenyl)-1-(thiolan-2-yl)ethanamine
CID 80623175
1-(2-bromo-5-methoxyphenyl)-3-cyclopropylbutan-2-amine
CID 115862327
2-(2-bromo-5-methoxyphenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 115862299
1-(2-bromo-5-methoxyphenyl)-4-cyclopentylbutan-2-amine
CID 115862330
2-(2-bromo-5-methoxyphenyl)-1-(2,3-dihydro-1H-inden-1-yl)ethanamine
CID 65410340
2-(2-fluoro-3-methoxyphenyl)-1-(thiolan-2-yl)ethanamine
CID 104794195
2-(2-bromo-5-methoxyphenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanamine
CID 105151013
[2-(2-bromo-5-methoxyphenyl)-1-cyclobutylethyl]hydrazine
CID 105224433
2-(2-bromo-5-methoxyphenyl)-1-thiophen-3-ylethanamine
CID 65325066
2-(4-ethylphenyl)-1-(thian-2-yl)ethanamine
CID 80626451

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine (CID 80626770) is 2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine is COc1ccc(Br)c(CC(N)C2CCCCS2)c1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine?
The InChIKey is QNVHSCMLSBPNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-17-11-5-6-12(15)10(8-11)9-13(16)14-4-2-3-7-18-14/h5-6,8,13-14H,2-4,7,9,16H2,1H3.
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine?
2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine has a molecular weight of 330.29 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethanamine is sourced from PubChem (CID 80626770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).