4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline

C13H14BrNOS — CID 43762796

IUPAC4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESCSCc1ccc(CNc2ccc(Br)cc2)o1
InChIInChI=1S/C13H14BrNOS/c1-17-9-13-7-6-12(16-13)8-15-11-4-2-10(14)3-5-11/h2-7,15H,8-9H2,1H3
InChIKeyKNOKUUKWLJLGHC-UHFFFAOYSA-N
MW312.23 g/mol
LogP4.52
Rot. Bonds5

About 4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline

4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline (PubChem CID 43762796) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
PubChem CID43762796
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESCSCc1ccc(CNc2ccc(Br)cc2)o1
InChIInChI=1S/C13H14BrNOS/c1-17-9-13-7-6-12(16-13)8-15-11-4-2-10(14)3-5-11/h2-7,15H,8-9H2,1H3
InChIKeyKNOKUUKWLJLGHC-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762015
5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43787920
3-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43755673
5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 62913568
3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43765070
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(1,3-oxazol-5-yl)aniline
CID 60943071
3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]phenol
CID 43771076
3-N,3-N,4-trimethyl-1-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]benzene-1,3-diamine
CID 115376649
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-6-(trifluoromethyl)pyridin-3-amine
CID 82810692
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-1-benzothiophen-5-amine
CID 43781993
5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione
CID 43766298
2-bromo-5-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 82761059

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The IUPAC name of 4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline (CID 43762796) is 4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline.
What is the SMILES notation for 4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The canonical SMILES for 4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline is CSCc1ccc(CNc2ccc(Br)cc2)o1.
What is the InChIKey of 4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The InChIKey is KNOKUUKWLJLGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNOS/c1-17-9-13-7-6-12(16-13)8-15-11-4-2-10(14)3-5-11/h2-7,15H,8-9H2,1H3.
What are the key properties of 4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline has a molecular weight of 312.23 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline is sourced from PubChem (CID 43762796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).