2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

C17H20BrNOS — CID 105110160

IUPAC2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESCOc1ccc(Br)cc1CC(N)C1CCCc2sccc21
InChIInChI=1S/C17H20BrNOS/c1-20-16-6-5-12(18)9-11(16)10-15(19)13-3-2-4-17-14(13)7-8-21-17/h5-9,13,15H,2-4,10,19H2,1H3
InChIKeyKZWZHYDKIHTGAN-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.51
Rot. Bonds4

About 2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine

2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (PubChem CID 105110160) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is 2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
PubChem CID105110160
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC Name2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
SMILESCOc1ccc(Br)cc1CC(N)C1CCCc2sccc21
InChIInChI=1S/C17H20BrNOS/c1-20-16-6-5-12(18)9-11(16)10-15(19)13-3-2-4-17-14(13)7-8-21-17/h5-9,13,15H,2-4,10,19H2,1H3
InChIKeyKZWZHYDKIHTGAN-UHFFFAOYSA-N
XLogP4.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine with MolForge

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840429
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2-methoxyphenyl)ethanamine
CID 115816983
2-(5-bromo-2-methoxyphenyl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65423793
1-(3-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2-methoxyphenyl)ethanamine
CID 115817280
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine
CID 105083065
2-(5-bromo-2-methoxyphenyl)-1-(2,2-dimethylcyclopentyl)ethanamine
CID 107188007
(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105164498
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hex-4-yn-1-amine
CID 105181415
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)octan-1-amine
CID 105124704
1-(7-bicyclo[4.1.0]heptanyl)-2-(5-bromo-2-methoxyphenyl)ethanol
CID 115779325
[2-(5-bromo-2-methoxyphenyl)-1-cyclobutylethyl]hydrazine
CID 105224453

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The IUPAC name of 2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine (CID 105110160) is 2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine.
What is the SMILES notation for 2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The canonical SMILES for 2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is COc1ccc(Br)cc1CC(N)C1CCCc2sccc21.
What is the InChIKey of 2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
The InChIKey is KZWZHYDKIHTGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-20-16-6-5-12(18)9-11(16)10-15(19)13-3-2-4-17-14(13)7-8-21-17/h5-9,13,15H,2-4,10,19H2,1H3.
What are the key properties of 2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine?
2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine has a molecular weight of 366.32 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methoxyphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine is sourced from PubChem (CID 105110160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).