2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone

C16H17BrN2O2 — CID 57403690

IUPAC2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone
SMILESCCCNc1ccc(C(=O)COc2ccccc2Br)cn1
InChIInChI=1S/C16H17BrN2O2/c1-2-9-18-16-8-7-12(10-19-16)14(20)11-21-15-6-4-3-5-13(15)17/h3-8,10H,2,9,11H2,1H3,(H,18,19)
InChIKeyFDVISVKAUVUSLM-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.93
Rot. Bonds7

About 2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone

2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone (PubChem CID 57403690) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone
PubChem CID57403690
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone
SMILESCCCNc1ccc(C(=O)COc2ccccc2Br)cn1
InChIInChI=1S/C16H17BrN2O2/c1-2-9-18-16-8-7-12(10-19-16)14(20)11-21-15-6-4-3-5-13(15)17/h3-8,10H,2,9,11H2,1H3,(H,18,19)
InChIKeyFDVISVKAUVUSLM-UHFFFAOYSA-N
XLogP3.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone?
The IUPAC name of 2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone (CID 57403690) is 2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone?
The canonical SMILES for 2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone is CCCNc1ccc(C(=O)COc2ccccc2Br)cn1.
What is the InChIKey of 2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone?
The InChIKey is FDVISVKAUVUSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-2-9-18-16-8-7-12(10-19-16)14(20)11-21-15-6-4-3-5-13(15)17/h3-8,10H,2,9,11H2,1H3,(H,18,19).
What are the key properties of 2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone?
2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone has a molecular weight of 349.23 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-1-[6-(propylamino)-3-pyridinyl]ethanone is sourced from PubChem (CID 57403690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).