[3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine

C16H16BrNOS — CID 79224299

IUPAC[3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine
SMILESNCc1cccc(Br)c1OCC1CSc2ccccc21
InChIInChI=1S/C16H16BrNOS/c17-14-6-3-4-11(8-18)16(14)19-9-12-10-20-15-7-2-1-5-13(12)15/h1-7,12H,8-10,18H2
InChIKeyRSJIYJRQNVIQQJ-UHFFFAOYSA-N
MW350.28 g/mol
LogP4.18
Rot. Bonds4

About [3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine

[3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine (PubChem CID 79224299) has the molecular formula C16H16BrNOS and a molecular weight of 350.28 g/mol. Its IUPAC name is [3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine
PubChem CID79224299
Molecular FormulaC16H16BrNOS
Molecular Weight350.28 g/mol
Exact Mass349.01
IUPAC Name[3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine
SMILESNCc1cccc(Br)c1OCC1CSc2ccccc21
InChIInChI=1S/C16H16BrNOS/c17-14-6-3-4-11(8-18)16(14)19-9-12-10-20-15-7-2-1-5-13(12)15/h1-7,12H,8-10,18H2
InChIKeyRSJIYJRQNVIQQJ-UHFFFAOYSA-N
XLogP4.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine (CID 79224299) is [3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine is NCc1cccc(Br)c1OCC1CSc2ccccc21.
What is the InChIKey of [3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine?
The InChIKey is RSJIYJRQNVIQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNOS/c17-14-6-3-4-11(8-18)16(14)19-9-12-10-20-15-7-2-1-5-13(12)15/h1-7,12H,8-10,18H2.
What are the key properties of [3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine?
[3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine has a molecular weight of 350.28 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine is sourced from PubChem (CID 79224299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).