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

3-[(4-Methylphenyl)amino]-1-(2-thienyl)-1-propanone
CID 877310
N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780
3-(4-(Dimethylamino)phenyl)-1-(2-thienyl)-2-propen-1-one
CID 5709353
1-{4-[4-(2-Thienylacetyl)-1-piperazinyl]phenyl}ethanone
CID 1246653
(E)-1-(4-morpholin-4-ylphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 6086529
Methanone, [4-(4-morpholinyl)phenyl]-2-thienyl-
CID 647330
(E)-3-(5-bromothiophen-2-yl)-1-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 8685209
(E)-1-(4-aminophenyl)-3-(5-bromothiophen-2-yl)prop-2-en-1-one
CID 12332122
(E)-3-(5-bromothiophen-2-yl)-1-[4-(methylamino)phenyl]prop-2-en-1-one
CID 44435182
1-[4-(4-Acetylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 2408847
3-Bromo-N-[4-(3-thiophen-2-yl-acryloyl)-phenyl]-benzamide
CID 5760488
(E)-3-(5-methylthiophen-2-yl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 5952637

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).