2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one

C13H18BrNO3 — CID 103524317

IUPAC2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one
SMILESCCC(C)(N)C(=O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C13H18BrNO3/c1-5-13(2,15)12(16)8-6-7-9(17-3)10(14)11(8)18-4/h6-7H,5,15H2,1-4H3
InChIKeyCUIPOFJAGJEBNK-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.78
Rot. Bonds5

About 2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one

2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one (PubChem CID 103524317) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one
PubChem CID103524317
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one
SMILESCCC(C)(N)C(=O)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C13H18BrNO3/c1-5-13(2,15)12(16)8-6-7-9(17-3)10(14)11(8)18-4/h6-7H,5,15H2,1-4H3
InChIKeyCUIPOFJAGJEBNK-UHFFFAOYSA-N
XLogP2.78
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxy-2-methylbutan-1-one
CID 103523137
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-methylbutan-1-one
CID 103523138
1-(3-bromo-2,4-dimethoxyphenyl)-2-(dimethylamino)-2-ethylbutan-1-one
CID 103523078
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-2-ethylbutan-1-one
CID 103523139
2-amino-1-(2,5-dimethoxyphenyl)-2-methylbutan-1-one
CID 116590395
1-(3-bromo-2,4-dimethoxyphenyl)-2-methoxybutan-1-one
CID 103523128
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)propan-1-one
CID 84814233
(3-bromo-2,4-dimethoxyphenyl)-(3,5-dibromophenyl)methanone
CID 107977574
2-amino-1-(2,4-dimethoxy-3-methylphenyl)-2-methylpropan-1-one
CID 116915377
1-(3-bromo-2,4-dimethoxyphenyl)-3-(diethylamino)propan-1-one
CID 103523080
1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethanone
CID 103524366
1-(3-bromo-2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)ethanone
CID 103206851

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one?
The IUPAC name of 2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one (CID 103524317) is 2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one?
The canonical SMILES for 2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one is CCC(C)(N)C(=O)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of 2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one?
The InChIKey is CUIPOFJAGJEBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-5-13(2,15)12(16)8-6-7-9(17-3)10(14)11(8)18-4/h6-7H,5,15H2,1-4H3.
What are the key properties of 2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one?
2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one has a molecular weight of 316.20 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-bromo-2,4-dimethoxyphenyl)-2-methylbutan-1-one is sourced from PubChem (CID 103524317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).