4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one

C13H20BrNOS — CID 116578005

IUPAC4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one
SMILESCC(C)C(CCN)CCC(=O)c1cscc1Br
InChIInChI=1S/C13H20BrNOS/c1-9(2)10(5-6-15)3-4-13(16)11-7-17-8-12(11)14/h7-10H,3-6,15H2,1-2H3
InChIKeyQGVPWESWZRZJJJ-UHFFFAOYSA-N
MW318.28 g/mol
LogP4.09
Rot. Bonds7

About 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one

4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one (PubChem CID 116578005) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one
PubChem CID116578005
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one
SMILESCC(C)C(CCN)CCC(=O)c1cscc1Br
InChIInChI=1S/C13H20BrNOS/c1-9(2)10(5-6-15)3-4-13(16)11-7-17-8-12(11)14/h7-10H,3-6,15H2,1-2H3
InChIKeyQGVPWESWZRZJJJ-UHFFFAOYSA-N
XLogP4.09
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one (CID 116578005) is 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one is CC(C)C(CCN)CCC(=O)c1cscc1Br.
What is the InChIKey of 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one?
The InChIKey is QGVPWESWZRZJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-9(2)10(5-6-15)3-4-13(16)11-7-17-8-12(11)14/h7-10H,3-6,15H2,1-2H3.
What are the key properties of 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one?
4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one has a molecular weight of 318.28 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5-methylhexan-1-one is sourced from PubChem (CID 116578005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).