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

C17H20BrNOS — CID 46231877

IUPAC3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one
SMILESCC(C)N(CCC(=O)c1ccc(Br)s1)Cc1ccccc1
InChIInChI=1S/C17H20BrNOS/c1-13(2)19(12-14-6-4-3-5-7-14)11-10-15(20)16-8-9-17(18)21-16/h3-9,13H,10-12H2,1-2H3
InChIKeyAOUTWVODZBETCZ-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.99
Rot. Bonds7

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

3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one (PubChem CID 46231877) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is 3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one.

Molecular Properties

Compound Name3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one
PubChem CID46231877
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC Name3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one
SMILESCC(C)N(CCC(=O)c1ccc(Br)s1)Cc1ccccc1
InChIInChI=1S/C17H20BrNOS/c1-13(2)19(12-14-6-4-3-5-7-14)11-10-15(20)16-8-9-17(18)21-16/h3-9,13H,10-12H2,1-2H3
InChIKeyAOUTWVODZBETCZ-UHFFFAOYSA-N
XLogP4.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one?
The IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one (CID 46231877) is 3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one.
What is the SMILES notation for 3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one?
The canonical SMILES for 3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one is CC(C)N(CCC(=O)c1ccc(Br)s1)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one?
The InChIKey is AOUTWVODZBETCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-13(2)19(12-14-6-4-3-5-7-14)11-10-15(20)16-8-9-17(18)21-16/h3-9,13H,10-12H2,1-2H3.
What are the key properties of 3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one?
3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one has a molecular weight of 366.32 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(propan-2-yl)amino]-1-(5-bromothiophen-2-yl)propan-1-one is sourced from PubChem (CID 46231877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).