1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one

C10H14BrNOS — CID 62039108

IUPAC1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
SMILESCCC(=O)CN(C)Cc1csc(Br)c1
InChIInChI=1S/C10H14BrNOS/c1-3-9(13)6-12(2)5-8-4-10(11)14-7-8/h4,7H,3,5-6H2,1-2H3
InChIKeyQFMFJQIAHVANFK-UHFFFAOYSA-N
MW276.20 g/mol
LogP2.92
Rot. Bonds5

About 1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one

1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one (PubChem CID 62039108) has the molecular formula C10H14BrNOS and a molecular weight of 276.20 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
PubChem CID62039108
Molecular FormulaC10H14BrNOS
Molecular Weight276.20 g/mol
Exact Mass275.00
IUPAC Name1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one
SMILESCCC(=O)CN(C)Cc1csc(Br)c1
InChIInChI=1S/C10H14BrNOS/c1-3-9(13)6-12(2)5-8-4-10(11)14-7-8/h4,7H,3,5-6H2,1-2H3
InChIKeyQFMFJQIAHVANFK-UHFFFAOYSA-N
XLogP2.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.20
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-N'-ethyl-N-methyl-2-methylidenepropane-1,3-diamine
CID 103069893
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-ethoxyphenyl)ethanone
CID 62037153
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pentan-3-ol
CID 115919436
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(2,4-difluorophenyl)ethanone
CID 62037157
N-[(5-bromothiophen-3-yl)methyl]-N-methylbutanamide
CID 61394592
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(2-ethoxyphenyl)ethanone
CID 62037739
2-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(2,4-dichlorophenyl)ethanone
CID 63566489
ethyl N-[(5-bromothiophen-3-yl)methyl]-N-methylcarbamate
CID 61395355
1-[2-[(5-bromothiophen-3-yl)methyl-methylamino]acetyl]piperidine-4-carboxylic acid
CID 62657826
2-[(5-bromothiophen-3-yl)methyl-methylamino]butanamide
CID 62899718
N-[(5-bromothiophen-3-yl)methyl]-N,2-dimethylbutanamide
CID 61394474
2-[4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]phenyl]propanoic acid
CID 105345828

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one (CID 62039108) is 1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one is CCC(=O)CN(C)Cc1csc(Br)c1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one?
The InChIKey is QFMFJQIAHVANFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS/c1-3-9(13)6-12(2)5-8-4-10(11)14-7-8/h4,7H,3,5-6H2,1-2H3.
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one?
1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one has a molecular weight of 276.20 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl-methylamino]butan-2-one is sourced from PubChem (CID 62039108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).