4-[(5-bromothiophen-2-yl)methylamino]butan-2-one

C9H12BrNOS — CID 115235637

IUPAC4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
SMILESCC(=O)CCNCc1ccc(Br)s1
InChIInChI=1S/C9H12BrNOS/c1-7(12)4-5-11-6-8-2-3-9(10)13-8/h2-3,11H,4-6H2,1H3
InChIKeyJLJZTJNIOADZRW-UHFFFAOYSA-N
MW262.17 g/mol
LogP2.58
Rot. Bonds5

About 4-[(5-bromothiophen-2-yl)methylamino]butan-2-one

4-[(5-bromothiophen-2-yl)methylamino]butan-2-one (PubChem CID 115235637) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylamino]butan-2-one.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
PubChem CID115235637
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC Name4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
SMILESCC(=O)CCNCc1ccc(Br)s1
InChIInChI=1S/C9H12BrNOS/c1-7(12)4-5-11-6-8-2-3-9(10)13-8/h2-3,11H,4-6H2,1H3
InChIKeyJLJZTJNIOADZRW-UHFFFAOYSA-N
XLogP2.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 91663076
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CID 24705836
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
4-[(5-bromothiophen-2-yl)methylamino]-2,2-dimethylbutanoic acid
CID 115221121
N-[(5-bromothiophen-2-yl)methyl]-3-methylbut-2-en-1-amine
CID 103527779
N-[(5-bromothiophen-2-yl)methyl]-N'-tert-butylethane-1,2-diamine
CID 79256811
N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104561851
N-[(5-bromothiophen-2-yl)methyl]-2-propylsulfonylethanamine
CID 106723329
(E)-N-[(5-bromothiophen-2-yl)methyl]but-2-en-1-amine
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N-[(5-bromothiophen-2-yl)methyl]-4-iodobutan-1-amine
CID 106844681
1-[(5-bromothiophen-2-yl)methyl]-3-propylurea
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N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 61484771

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]butan-2-one?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylamino]butan-2-one (CID 115235637) is 4-[(5-bromothiophen-2-yl)methylamino]butan-2-one.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylamino]butan-2-one?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylamino]butan-2-one is CC(=O)CCNCc1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylamino]butan-2-one?
The InChIKey is JLJZTJNIOADZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-7(12)4-5-11-6-8-2-3-9(10)13-8/h2-3,11H,4-6H2,1H3.
What are the key properties of 4-[(5-bromothiophen-2-yl)methylamino]butan-2-one?
4-[(5-bromothiophen-2-yl)methylamino]butan-2-one has a molecular weight of 262.17 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)methylamino]butan-2-one is sourced from PubChem (CID 115235637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).