2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline

C13H14BrNOS — CID 107782525

IUPAC2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
SMILESCc1occc1SCCNc1ccccc1Br
InChIInChI=1S/C13H14BrNOS/c1-10-13(6-8-16-10)17-9-7-15-12-5-3-2-4-11(12)14/h2-6,8,15H,7,9H2,1H3
InChIKeyAAEXNHJDGWVIOH-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.55
Rot. Bonds5

About 2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline

2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline (PubChem CID 107782525) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
PubChem CID107782525
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
SMILESCc1occc1SCCNc1ccccc1Br
InChIInChI=1S/C13H14BrNOS/c1-10-13(6-8-16-10)17-9-7-15-12-5-3-2-4-11(12)14/h2-6,8,15H,7,9H2,1H3
InChIKeyAAEXNHJDGWVIOH-UHFFFAOYSA-N
XLogP4.55
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
CID 107782529
2-chloro-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline
CID 114001041
2-bromo-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]aniline
CID 65041331
N-[2-(2-methylfuran-3-yl)sulfanylethyl]pentan-3-amine
CID 107782619
2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline
CID 63515639
2-bromo-N-[2-(1-methyltetrazol-5-yl)sulfanylethyl]aniline
CID 62577280
2-(2-methylfuran-3-yl)sulfanyl-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 114001042
4-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]cyclohexan-1-amine
CID 107782542
2-methyl-N-[2-(2-methylfuran-3-yl)sulfanylethyl]cyclohexan-1-amine
CID 114001035
2-bromo-N-[(3-bromofuran-2-yl)methyl]aniline
CID 103880716
2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid
CID 107782026
2-bromo-N-[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethyl]aniline
CID 63516615

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline?
The IUPAC name of 2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline (CID 107782525) is 2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline.
What is the SMILES notation for 2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline?
The canonical SMILES for 2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline is Cc1occc1SCCNc1ccccc1Br.
What is the InChIKey of 2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline?
The InChIKey is AAEXNHJDGWVIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-10-13(6-8-16-10)17-9-7-15-12-5-3-2-4-11(12)14/h2-6,8,15H,7,9H2,1H3.
What are the key properties of 2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline?
2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline has a molecular weight of 312.23 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(2-methylfuran-3-yl)sulfanylethyl]aniline is sourced from PubChem (CID 107782525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).