3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one

C16H18BrNOS — CID 46231946

IUPAC3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one
SMILESCCN(CCC(=O)c1ccc(Br)s1)Cc1ccccc1
InChIInChI=1S/C16H18BrNOS/c1-2-18(12-13-6-4-3-5-7-13)11-10-14(19)15-8-9-16(17)20-15/h3-9H,2,10-12H2,1H3
InChIKeyYVDCQOPXAKZWPM-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.61
Rot. Bonds7

About 3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one

3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one (PubChem CID 46231946) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is 3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one
PubChem CID46231946
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC Name3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one
SMILESCCN(CCC(=O)c1ccc(Br)s1)Cc1ccccc1
InChIInChI=1S/C16H18BrNOS/c1-2-18(12-13-6-4-3-5-7-13)11-10-14(19)15-8-9-16(17)20-15/h3-9H,2,10-12H2,1H3
InChIKeyYVDCQOPXAKZWPM-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one?
The IUPAC name of 3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one (CID 46231946) is 3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one is CCN(CCC(=O)c1ccc(Br)s1)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one?
The InChIKey is YVDCQOPXAKZWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-2-18(12-13-6-4-3-5-7-13)11-10-14(19)15-8-9-16(17)20-15/h3-9H,2,10-12H2,1H3.
What are the key properties of 3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one?
3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one has a molecular weight of 352.30 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(ethyl)amino]-1-(5-bromothiophen-2-yl)propan-1-one is sourced from PubChem (CID 46231946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).