N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline

C15H16BrNOS — CID 43217319

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline
SMILESCOc1ccc(Br)cc1CNc1cccc(SC)c1
InChIInChI=1S/C15H16BrNOS/c1-18-15-7-6-12(16)8-11(15)10-17-13-4-3-5-14(9-13)19-2/h3-9,17H,10H2,1-2H3
InChIKeyGTYKQJIUTWLCAP-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.79
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline

N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline (PubChem CID 43217319) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline
PubChem CID43217319
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline
SMILESCOc1ccc(Br)cc1CNc1cccc(SC)c1
InChIInChI=1S/C15H16BrNOS/c1-18-15-7-6-12(16)8-11(15)10-17-13-4-3-5-14(9-13)19-2/h3-9,17H,10H2,1-2H3
InChIKeyGTYKQJIUTWLCAP-UHFFFAOYSA-N
XLogP4.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 43087958
N-[(5-bromo-2-methoxyphenyl)methyl]-3,4,5-trifluoroaniline
CID 62810813
2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721191
N-[(5-bromo-2-methoxyphenyl)methyl]-3-fluoro-5-methylaniline
CID 79055350
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-3-methylsulfanylaniline
CID 43757273
5-[(5-bromo-2-methoxyphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 1227105
N-[(5-bromo-2-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380671
N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 784383
N-[(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methyl]-3-methylsulfanylaniline
CID 2261165
methyl 2-[2-[(3-methylsulfanylanilino)methyl]phenyl]acetate
CID 115461388
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 103477881
5-[(5-bromo-2-methoxyphenyl)methylamino]-2-fluorobenzamide
CID 43705314

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline (CID 43217319) is N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline is COc1ccc(Br)cc1CNc1cccc(SC)c1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline?
The InChIKey is GTYKQJIUTWLCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-18-15-7-6-12(16)8-11(15)10-17-13-4-3-5-14(9-13)19-2/h3-9,17H,10H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline?
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline has a molecular weight of 338.27 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-3-methylsulfanylaniline is sourced from PubChem (CID 43217319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).