4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline

C17H18BrNS — CID 79532990

IUPAC4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCC1CCCc2ccccc21
InChIInChI=1S/C17H18BrNS/c18-14-8-9-16(19)17(10-14)20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-10,13H,3,5-6,11,19H2
InChIKeyLZHKSYNDLYNWKB-UHFFFAOYSA-N
MW348.31 g/mol
LogP5.24
Rot. Bonds3

About 4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline

4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline (PubChem CID 79532990) has the molecular formula C17H18BrNS and a molecular weight of 348.31 g/mol. Its IUPAC name is 4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
PubChem CID79532990
Molecular FormulaC17H18BrNS
Molecular Weight348.31 g/mol
Exact Mass347.03
IUPAC Name4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
SMILESNc1ccc(Br)cc1SCC1CCCc2ccccc21
InChIInChI=1S/C17H18BrNS/c18-14-8-9-16(19)17(10-14)20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-10,13H,3,5-6,11,19H2
InChIKeyLZHKSYNDLYNWKB-UHFFFAOYSA-N
XLogP5.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.31
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
CID 79147734
5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
CID 63773145
4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
CID 104768656
4-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)pyridin-3-amine
CID 63772799
4-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline
CID 79141434
1-(bromomethyl)-1,2,3,4-tetrahydronaphthalene
CID 13067239
1-(5-bromo-2-chlorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 115812382
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylsulfanyl)-4-chloroaniline
CID 79528327
2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)ethanamine
CID 63772452
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 15742901
1-(5-bromothiophen-3-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 105107044
[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine;hydrochloride
CID 171991657

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
The IUPAC name of 4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline (CID 79532990) is 4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline is Nc1ccc(Br)cc1SCC1CCCc2ccccc21.
What is the InChIKey of 4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
The InChIKey is LZHKSYNDLYNWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNS/c18-14-8-9-16(19)17(10-14)20-11-13-6-3-5-12-4-1-2-7-15(12)13/h1-2,4,7-10,13H,3,5-6,11,19H2.
What are the key properties of 4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline?
4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline has a molecular weight of 348.31 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79532990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).