4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one

C12H18BrNOS — CID 116573509

IUPAC4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one
SMILESCC(C)(N)C(C)(C)C(=O)Cc1ccc(Br)s1
InChIInChI=1S/C12H18BrNOS/c1-11(2,12(3,4)14)9(15)7-8-5-6-10(13)16-8/h5-6H,7,14H2,1-4H3
InChIKeyIYYYWSBBNQNTQM-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.39
Rot. Bonds4

About 4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one

4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one (PubChem CID 116573509) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one.

Molecular Properties

Compound Name4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one
PubChem CID116573509
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one
SMILESCC(C)(N)C(C)(C)C(=O)Cc1ccc(Br)s1
InChIInChI=1S/C12H18BrNOS/c1-11(2,12(3,4)14)9(15)7-8-5-6-10(13)16-8/h5-6H,7,14H2,1-4H3
InChIKeyIYYYWSBBNQNTQM-UHFFFAOYSA-N
XLogP3.39
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(5-bromothiophen-2-yl)-5,5-dimethylhexan-2-one
CID 116608350
1-(5-bromothiophen-2-yl)-3-(diethylamino)-3-methylpentan-2-one
CID 79063919
2-[(5-bromothiophen-2-yl)methyl]-2-methylbutanoic acid
CID 62740253
1-(5-bromothiophen-2-yl)-4-ethylhex-3-en-2-one
CID 103458766
3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899923
2-amino-N-[(5-bromothiophen-2-yl)methyl]-2-methylpropanamide
CID 61265834
(2S)-2-amino-N-[(5-bromothiophen-2-yl)methyl]-3,3-dimethylbutanamide
CID 61165377
1-[4-[2-(5-bromothiophen-2-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801531
4-(5-bromothiophen-2-yl)-3-methylbutan-2-one
CID 60997090
[1-(5-bromothiophen-2-yl)-3,3-dimethylbutan-2-yl]hydrazine
CID 105202918
N-[3-(aminomethyl)pentan-3-yl]-2-(5-bromothiophen-2-yl)acetamide;hydrochloride
CID 119572064
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-N,2-dimethylpropanamide
CID 115152784

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one?
The IUPAC name of 4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one (CID 116573509) is 4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one.
What is the SMILES notation for 4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one?
The canonical SMILES for 4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one is CC(C)(N)C(C)(C)C(=O)Cc1ccc(Br)s1.
What is the InChIKey of 4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one?
The InChIKey is IYYYWSBBNQNTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-11(2,12(3,4)14)9(15)7-8-5-6-10(13)16-8/h5-6H,7,14H2,1-4H3.
What are the key properties of 4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one?
4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one has a molecular weight of 304.25 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-bromothiophen-2-yl)-3,3,4-trimethylpentan-2-one is sourced from PubChem (CID 116573509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).