1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one

C11H16BrNOS — CID 70926543

IUPAC1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one
SMILESCC(C)CNCCC(=O)c1sccc1Br
InChIInChI=1S/C11H16BrNOS/c1-8(2)7-13-5-3-10(14)11-9(12)4-6-15-11/h4,6,8,13H,3,5,7H2,1-2H3
InChIKeyJYYVVJFYWPKCGK-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.33
Rot. Bonds6

About 1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one

1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one (PubChem CID 70926543) has the molecular formula C11H16BrNOS and a molecular weight of 290.23 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one
PubChem CID70926543
Molecular FormulaC11H16BrNOS
Molecular Weight290.23 g/mol
Exact Mass289.01
IUPAC Name1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one
SMILESCC(C)CNCCC(=O)c1sccc1Br
InChIInChI=1S/C11H16BrNOS/c1-8(2)7-13-5-3-10(14)11-9(12)4-6-15-11/h4,6,8,13H,3,5,7H2,1-2H3
InChIKeyJYYVVJFYWPKCGK-UHFFFAOYSA-N
XLogP3.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one (CID 70926543) is 1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one is CC(C)CNCCC(=O)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one?
The InChIKey is JYYVVJFYWPKCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNOS/c1-8(2)7-13-5-3-10(14)11-9(12)4-6-15-11/h4,6,8,13H,3,5,7H2,1-2H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one?
1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one has a molecular weight of 290.23 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-3-(2-methylpropylamino)propan-1-one is sourced from PubChem (CID 70926543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).