2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide

C15H17BrN2O2S — CID 102832530

IUPAC2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(NCc2cc(Br)c(C)s2)c1
InChIInChI=1S/C15H17BrN2O2S/c1-10-14(16)7-13(21-10)8-18-11-4-3-5-12(6-11)20-9-15(19)17-2/h3-7,18H,8-9H2,1-2H3,(H,17,19)
InChIKeyIHYMIVWDENANLJ-UHFFFAOYSA-N
MW369.28 g/mol
LogP3.56
Rot. Bonds6

About 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide

2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide (PubChem CID 102832530) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide
PubChem CID102832530
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Name2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(NCc2cc(Br)c(C)s2)c1
InChIInChI=1S/C15H17BrN2O2S/c1-10-14(16)7-13(21-10)8-18-11-4-3-5-12(6-11)20-9-15(19)17-2/h3-7,18H,8-9H2,1-2H3,(H,17,19)
InChIKeyIHYMIVWDENANLJ-UHFFFAOYSA-N
XLogP3.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetamide
CID 102832988
2-[3-[(5-ethylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide
CID 62345183
2-[3-[(4-bromophenyl)methylamino]phenoxy]-N-methylacetamide
CID 43693359
4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile
CID 102834446
methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate
CID 102831915
2-[3-[(5-ethylfuran-2-yl)methylamino]phenoxy]-N-methylacetamide
CID 62346867
N-methyl-2-[3-[(1-methylpyrrol-2-yl)methylamino]phenoxy]acetamide
CID 62129281
2-amino-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]acetamide
CID 43705402
2-[3-[(5-cyanofuran-2-yl)methylamino]phenoxy]-N-methylacetamide
CID 115652577
2-[3-[1-(5-bromothiophen-2-yl)ethylamino]phenoxy]-N-methylacetamide
CID 60999483
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
N-methyl-2-[3-(octylamino)phenoxy]acetamide
CID 43693355

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide (CID 102832530) is 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(NCc2cc(Br)c(C)s2)c1.
What is the InChIKey of 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide?
The InChIKey is IHYMIVWDENANLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-10-14(16)7-13(21-10)8-18-11-4-3-5-12(6-11)20-9-15(19)17-2/h3-7,18H,8-9H2,1-2H3,(H,17,19).
What are the key properties of 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide?
2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide has a molecular weight of 369.28 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 102832530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).