3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline

C16H16BrNS — CID 107633521

IUPAC3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline
SMILESCc1c(Br)cccc1NCC1CSc2ccccc21
InChIInChI=1S/C16H16BrNS/c1-11-14(17)6-4-7-15(11)18-9-12-10-19-16-8-3-2-5-13(12)16/h2-8,12,18H,9-10H2,1H3
InChIKeyAEVVCXOILYWFSW-UHFFFAOYSA-N
MW334.28 g/mol
LogP5.06
Rot. Bonds3

About 3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline

3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline (PubChem CID 107633521) has the molecular formula C16H16BrNS and a molecular weight of 334.28 g/mol. Its IUPAC name is 3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline.

Molecular Properties

Compound Name3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline
PubChem CID107633521
Molecular FormulaC16H16BrNS
Molecular Weight334.28 g/mol
Exact Mass333.02
IUPAC Name3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline
SMILESCc1c(Br)cccc1NCC1CSc2ccccc21
InChIInChI=1S/C16H16BrNS/c1-11-14(17)6-4-7-15(11)18-9-12-10-19-16-8-3-2-5-13(12)16/h2-8,12,18H,9-10H2,1H3
InChIKeyAEVVCXOILYWFSW-UHFFFAOYSA-N
XLogP5.06
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.28
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline?
The IUPAC name of 3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline (CID 107633521) is 3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline.
What is the SMILES notation for 3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline?
The canonical SMILES for 3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline is Cc1c(Br)cccc1NCC1CSc2ccccc21.
What is the InChIKey of 3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline?
The InChIKey is AEVVCXOILYWFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNS/c1-11-14(17)6-4-7-15(11)18-9-12-10-19-16-8-3-2-5-13(12)16/h2-8,12,18H,9-10H2,1H3.
What are the key properties of 3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline?
3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline has a molecular weight of 334.28 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylaniline is sourced from PubChem (CID 107633521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).