3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one

C14H20BrNO3 — CID 166980844

IUPAC3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one
SMILESCNCCC(C(C)=O)c1c(Br)cc(OC)cc1OC
InChIInChI=1S/C14H20BrNO3/c1-9(17)11(5-6-16-2)14-12(15)7-10(18-3)8-13(14)19-4/h7-8,11,16H,5-6H2,1-4H3
InChIKeyXSJPGTCYIYAYRD-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.75
Rot. Bonds7

About 3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one

3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one (PubChem CID 166980844) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one.

Molecular Properties

Compound Name3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one
PubChem CID166980844
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one
SMILESCNCCC(C(C)=O)c1c(Br)cc(OC)cc1OC
InChIInChI=1S/C14H20BrNO3/c1-9(17)11(5-6-16-2)14-12(15)7-10(18-3)8-13(14)19-4/h7-8,11,16H,5-6H2,1-4H3
InChIKeyXSJPGTCYIYAYRD-UHFFFAOYSA-N
XLogP2.75
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-dimethyl-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine
CID 116948588
1-(2-bromo-4,6-dimethoxyphenyl)ethanol
CID 84710416
(3R)-3-(2,4,6-trimethoxyphenyl)butan-2-one
CID 86312414
(1R)-1-(2-bromo-4,6-dimethoxyphenyl)propan-1-ol
CID 82758458
2-(2-bromo-4,6-dimethoxyphenyl)-N-methylethanamine
CID 117437716
1,7-dichloro-1,7-bis(2,4,6-trimethoxyphenyl)heptan-4-one
CID 141161377
(1R)-1-(2-bromo-4,6-dimethoxyphenyl)ethanamine
CID 82759020
methyl 2-amino-2-(2,4,6-trimethoxyphenyl)acetate
CID 14604184
1-(2-hydroxy-4,6-dimethoxyphenyl)-1-(2,4,6-trimethoxyphenyl)propan-2-one
CID 70289976
ethyl 2-(methylamino)-2-(2,4,6-trimethoxyphenyl)acetate
CID 60787918
1-(2,4,6-trimethoxyanilino)propan-2-one
CID 115234477
2-(2-methylpropylamino)-2-(2,4,6-trimethoxyphenyl)acetic acid
CID 61001191

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one?
The IUPAC name of 3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one (CID 166980844) is 3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one.
What is the SMILES notation for 3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one?
The canonical SMILES for 3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one is CNCCC(C(C)=O)c1c(Br)cc(OC)cc1OC.
What is the InChIKey of 3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one?
The InChIKey is XSJPGTCYIYAYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-9(17)11(5-6-16-2)14-12(15)7-10(18-3)8-13(14)19-4/h7-8,11,16H,5-6H2,1-4H3.
What are the key properties of 3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one?
3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one has a molecular weight of 330.22 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4,6-dimethoxyphenyl)-5-(methylamino)pentan-2-one is sourced from PubChem (CID 166980844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).