2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one

C9H12BrNOS — CID 116575230

IUPAC2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one
SMILESCCC(CN)C(=O)c1cscc1Br
InChIInChI=1S/C9H12BrNOS/c1-2-6(3-11)9(12)7-4-13-5-8(7)10/h4-6H,2-3,11H2,1H3
InChIKeyKJLITNFTZXYSNO-UHFFFAOYSA-N
MW262.17 g/mol
LogP2.68
Rot. Bonds4

About 2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one

2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one (PubChem CID 116575230) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one
PubChem CID116575230
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC Name2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one
SMILESCCC(CN)C(=O)c1cscc1Br
InChIInChI=1S/C9H12BrNOS/c1-2-6(3-11)9(12)7-4-13-5-8(7)10/h4-6H,2-3,11H2,1H3
InChIKeyKJLITNFTZXYSNO-UHFFFAOYSA-N
XLogP2.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-bromothiophen-3-yl)pentan-1-one
CID 116554721
2-(aminomethyl)-1-(4-bromo-3-chloro-2-fluorophenyl)butan-1-one
CID 106763995
2-(aminomethyl)-1-(4-bromothiophen-3-yl)-2-ethylbutan-1-one
CID 116603910
2-amino-1-(4-bromothiophen-3-yl)-5-methoxypentan-1-one
CID 116593844
6-amino-1-(4-bromothiophen-3-yl)-4-methylhexan-1-one
CID 116581718
1-(4-bromothiophen-3-yl)-2-butan-2-ylsulfanylethanone
CID 79596052
2-amino-1-(4-bromothiophen-3-yl)-2-phenylethanone
CID 116551297
1-(4-bromothiophen-3-yl)-2-methoxy-3-methylbutan-1-one
CID 116708424
2-amino-1-(4-bromothiophen-3-yl)-3-phenylpropan-1-one
CID 116552564
4-amino-1-(4-bromothiophen-3-yl)pentan-1-one
CID 116571770
2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one
CID 116575283
1-(4-bromothiophen-3-yl)-2-ethylsulfanylethanone
CID 79595837

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one (CID 116575230) is 2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one is CCC(CN)C(=O)c1cscc1Br.
What is the InChIKey of 2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one?
The InChIKey is KJLITNFTZXYSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-2-6(3-11)9(12)7-4-13-5-8(7)10/h4-6H,2-3,11H2,1H3.
What are the key properties of 2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one?
2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one has a molecular weight of 262.17 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(4-bromothiophen-3-yl)butan-1-one is sourced from PubChem (CID 116575230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).