2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline

C17H18BrNS — CID 63516615

IUPAC2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline
SMILESBrc1ccccc1NCCSc1ccc2c(c1)CCC2
InChIInChI=1S/C17H18BrNS/c18-16-6-1-2-7-17(16)19-10-11-20-15-9-8-13-4-3-5-14(13)12-15/h1-2,6-9,12,19H,3-5,10-11H2
InChIKeyAACHFYNSPYHQSV-UHFFFAOYSA-N
MW348.31 g/mol
LogP5.14
Rot. Bonds5

About 2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline

2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline (PubChem CID 63516615) has the molecular formula C17H18BrNS and a molecular weight of 348.31 g/mol. Its IUPAC name is 2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline
PubChem CID63516615
Molecular FormulaC17H18BrNS
Molecular Weight348.31 g/mol
Exact Mass347.03
IUPAC Name2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline
SMILESBrc1ccccc1NCCSc1ccc2c(c1)CCC2
InChIInChI=1S/C17H18BrNS/c18-16-6-1-2-7-17(16)19-10-11-20-15-9-8-13-4-3-5-14(13)12-15/h1-2,6-9,12,19H,3-5,10-11H2
InChIKeyAACHFYNSPYHQSV-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline (CID 63516615) is 2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline is Brc1ccccc1NCCSc1ccc2c(c1)CCC2.
What is the InChIKey of 2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline?
The InChIKey is AACHFYNSPYHQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNS/c18-16-6-1-2-7-17(16)19-10-11-20-15-9-8-13-4-3-5-14(13)12-15/h1-2,6-9,12,19H,3-5,10-11H2.
What are the key properties of 2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline?
2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline has a molecular weight of 348.31 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline is sourced from PubChem (CID 63516615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).