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

C14H22BrNOS — CID 116578526

IUPAC4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)C(CCN)CCC(=O)c1cscc1Br
InChIInChI=1S/C14H22BrNOS/c1-14(2,3)10(6-7-16)4-5-13(17)11-8-18-9-12(11)15/h8-10H,4-7,16H2,1-3H3
InChIKeyUOCCFVDZAZZSRZ-UHFFFAOYSA-N
MW332.31 g/mol
LogP4.48
Rot. Bonds6

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

4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5,5-dimethylhexan-1-one (PubChem CID 116578526) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5,5-dimethylhexan-1-one
PubChem CID116578526
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)C(CCN)CCC(=O)c1cscc1Br
InChIInChI=1S/C14H22BrNOS/c1-14(2,3)10(6-7-16)4-5-13(17)11-8-18-9-12(11)15/h8-10H,4-7,16H2,1-3H3
InChIKeyUOCCFVDZAZZSRZ-UHFFFAOYSA-N
XLogP4.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 54.48
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)-5,5-dimethylhexan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5,5-dimethylhexan-1-one (CID 116578526) is 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5,5-dimethylhexan-1-one is CC(C)(C)C(CCN)CCC(=O)c1cscc1Br.
What is the InChIKey of 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5,5-dimethylhexan-1-one?
The InChIKey is UOCCFVDZAZZSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-14(2,3)10(6-7-16)4-5-13(17)11-8-18-9-12(11)15/h8-10H,4-7,16H2,1-3H3.
What are the key properties of 4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5,5-dimethylhexan-1-one?
4-(2-aminoethyl)-1-(4-bromothiophen-3-yl)-5,5-dimethylhexan-1-one has a molecular weight of 332.31 g/mol, XLogP of 4.48, 6 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)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 116578526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).