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

C14H16BrNOS — CID 43787920

IUPAC5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESCSCc1ccc(CNc2cc(Br)ccc2C)o1
InChIInChI=1S/C14H16BrNOS/c1-10-3-4-11(15)7-14(10)16-8-12-5-6-13(17-12)9-18-2/h3-7,16H,8-9H2,1-2H3
InChIKeyKOFMRWKRTXFSHV-UHFFFAOYSA-N
MW326.26 g/mol
LogP4.83
Rot. Bonds5

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

5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline (PubChem CID 43787920) has the molecular formula C14H16BrNOS and a molecular weight of 326.26 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
PubChem CID43787920
Molecular FormulaC14H16BrNOS
Molecular Weight326.26 g/mol
Exact Mass325.01
IUPAC Name5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESCSCc1ccc(CNc2cc(Br)ccc2C)o1
InChIInChI=1S/C14H16BrNOS/c1-10-3-4-11(15)7-14(10)16-8-12-5-6-13(17-12)9-18-2/h3-7,16H,8-9H2,1-2H3
InChIKeyKOFMRWKRTXFSHV-UHFFFAOYSA-N
XLogP4.83
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 62913568
5-bromo-N-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methyl]-2-methylaniline
CID 43787832
4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762796
2-bromo-5-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 82761059
3,4-dimethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762015
5-[(5-bromo-2-methylanilino)methyl]-3-methylfuran-2-carboxylic acid
CID 103239510
2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 55118351
2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 103411489
3-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43755673
N-[(5-bromo-2-fluorophenyl)methyl]-1-[5-(methylsulfanylmethyl)furan-2-yl]methanamine
CID 60957657
3-N,3-N,4-trimethyl-1-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]benzene-1,3-diamine
CID 115376649
5-bromo-2-methyl-N-(3-methylsulfanylpropyl)aniline
CID 43729408

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The IUPAC name of 5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline (CID 43787920) is 5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline.
What is the SMILES notation for 5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The canonical SMILES for 5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline is CSCc1ccc(CNc2cc(Br)ccc2C)o1.
What is the InChIKey of 5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The InChIKey is KOFMRWKRTXFSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNOS/c1-10-3-4-11(15)7-14(10)16-8-12-5-6-13(17-12)9-18-2/h3-7,16H,8-9H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline has a molecular weight of 326.26 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline is sourced from PubChem (CID 43787920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).