1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one

C15H16BrNOS — CID 114065802

IUPAC1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(N(C)Cc2cc(Br)cs2)cc1
InChIInChI=1S/C15H16BrNOS/c1-3-15(18)11-4-6-13(7-5-11)17(2)9-14-8-12(16)10-19-14/h4-8,10H,3,9H2,1-2H3
InChIKeyXTLBPQWPAFOUFI-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.74
Rot. Bonds5

About 1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one

1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one (PubChem CID 114065802) has the molecular formula C15H16BrNOS and a molecular weight of 338.27 g/mol. Its IUPAC name is 1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one
PubChem CID114065802
Molecular FormulaC15H16BrNOS
Molecular Weight338.27 g/mol
Exact Mass337.01
IUPAC Name1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(N(C)Cc2cc(Br)cs2)cc1
InChIInChI=1S/C15H16BrNOS/c1-3-15(18)11-4-6-13(7-5-11)17(2)9-14-8-12(16)10-19-14/h4-8,10H,3,9H2,1-2H3
InChIKeyXTLBPQWPAFOUFI-UHFFFAOYSA-N
XLogP4.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 54984665
1-(4-bromophenyl)-3-[(4-bromothiophen-2-yl)methyl-methylamino]propan-1-one
CID 63482092
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylphenyl)ethanone
CID 62052681
1-[4-[hydroxymethyl(methyl)amino]phenyl]propan-1-one
CID 142257739
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-(propylaminomethyl)aniline
CID 63551376
1-[4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]phenyl]propan-1-one
CID 114065834
4-amino-3-[(4-bromothiophen-2-yl)methyl-methylamino]benzamide
CID 63356603
N-[(4-bromothiophen-2-yl)methyl]-N,3,5-trimethylaniline
CID 55193368
4-[(4-bromothiophen-2-yl)methyl-methylcarbamoyl]benzoic acid
CID 60971340
N-[(4-bromothiophen-2-yl)methyl]-4-[(tert-butylamino)methyl]-N-methylaniline
CID 63550999
4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123925
4-[(4-bromothiophen-2-yl)methyl-methylamino]-2-chlorobenzonitrile
CID 63512149

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one?
The IUPAC name of 1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one (CID 114065802) is 1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one is CCC(=O)c1ccc(N(C)Cc2cc(Br)cs2)cc1.
What is the InChIKey of 1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one?
The InChIKey is XTLBPQWPAFOUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNOS/c1-3-15(18)11-4-6-13(7-5-11)17(2)9-14-8-12(16)10-19-14/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one?
1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one has a molecular weight of 338.27 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]propan-1-one is sourced from PubChem (CID 114065802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).