3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one

C12H18BrNOS — CID 116576847

IUPAC3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
SMILESCC(C)CC(CN)CC(=O)c1sccc1Br
InChIInChI=1S/C12H18BrNOS/c1-8(2)5-9(7-14)6-11(15)12-10(13)3-4-16-12/h3-4,8-9H,5-7,14H2,1-2H3
InChIKeyPRTFFOVITFYHCO-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.70
Rot. Bonds6

About 3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one

3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one (PubChem CID 116576847) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
PubChem CID116576847
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
SMILESCC(C)CC(CN)CC(=O)c1sccc1Br
InChIInChI=1S/C12H18BrNOS/c1-8(2)5-9(7-14)6-11(15)12-10(13)3-4-16-12/h3-4,8-9H,5-7,14H2,1-2H3
InChIKeyPRTFFOVITFYHCO-UHFFFAOYSA-N
XLogP3.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromothiophen-2-yl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone
CID 54999884
1-(3-bromothiophen-2-yl)-5-methylhexan-1-one
CID 115795448
1-(3-bromothiophen-2-yl)-2-hydroxypropan-1-one
CID 103451476
N-(1-aminopropan-2-yl)-3-bromo-N-methylthiophene-2-carboxamide;hydrochloride
CID 119583431
2-[bis(3-methylbutyl)amino]-1-(3-bromothiophen-2-yl)ethanone
CID 107870487
3-(aminomethyl)-1-(2,6-difluorophenyl)-5-methylhexan-1-one
CID 116576864
methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 47234037
(2R)-2-amino-1-(3-bromothiophen-2-yl)propan-1-one
CID 96896773
3-bromo-N-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 60778340
1-(3-bromothiophen-2-yl)-2-butan-2-ylsulfanylethanone
CID 43654797
3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one
CID 116576806
3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one
CID 114669539

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one?
The IUPAC name of 3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one (CID 116576847) is 3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one is CC(C)CC(CN)CC(=O)c1sccc1Br.
What is the InChIKey of 3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one?
The InChIKey is PRTFFOVITFYHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-8(2)5-9(7-14)6-11(15)12-10(13)3-4-16-12/h3-4,8-9H,5-7,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one?
3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one has a molecular weight of 304.25 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(3-bromothiophen-2-yl)-5-methylhexan-1-one is sourced from PubChem (CID 116576847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).