3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one

C12H16BrNO2 — CID 103967309

IUPAC3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one
SMILESCOCCC(N)CC(=O)c1ccccc1Br
InChIInChI=1S/C12H16BrNO2/c1-16-7-6-9(14)8-12(15)10-4-2-3-5-11(10)13/h2-5,9H,6-8,14H2,1H3
InChIKeyGPIKJTSRFIEYSS-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.39
Rot. Bonds6

About 3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one

3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one (PubChem CID 103967309) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one.

Molecular Properties

Compound Name3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one
PubChem CID103967309
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one
SMILESCOCCC(N)CC(=O)c1ccccc1Br
InChIInChI=1S/C12H16BrNO2/c1-16-7-6-9(14)8-12(15)10-4-2-3-5-11(10)13/h2-5,9H,6-8,14H2,1H3
InChIKeyGPIKJTSRFIEYSS-UHFFFAOYSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 104855081
ethyl 2-[2-(2-bromophenyl)-2-oxoethyl]-3-formylbut-3-enoate
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2-bromo-1-(2-bromophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one?
The IUPAC name of 3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one (CID 103967309) is 3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one.
What is the SMILES notation for 3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one?
The canonical SMILES for 3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one is COCCC(N)CC(=O)c1ccccc1Br.
What is the InChIKey of 3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one?
The InChIKey is GPIKJTSRFIEYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-16-7-6-9(14)8-12(15)10-4-2-3-5-11(10)13/h2-5,9H,6-8,14H2,1H3.
What are the key properties of 3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one?
3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one has a molecular weight of 286.17 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-bromophenyl)-5-methoxypentan-1-one is sourced from PubChem (CID 103967309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).