3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one

C13H18BrNO3 — CID 116567439

IUPAC3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one
SMILESCOCCC(N)C(=O)Cc1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO3/c1-17-6-5-11(15)12(16)8-9-7-10(14)3-4-13(9)18-2/h3-4,7,11H,5-6,8,15H2,1-2H3
InChIKeyOBZZAHPFICJIPG-UHFFFAOYSA-N
MW316.19 g/mol
LogP1.93
Rot. Bonds7

About 3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one

3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one (PubChem CID 116567439) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is 3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one.

Molecular Properties

Compound Name3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one
PubChem CID116567439
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one
SMILESCOCCC(N)C(=O)Cc1cc(Br)ccc1OC
InChIInChI=1S/C13H18BrNO3/c1-17-6-5-11(15)12(16)8-9-7-10(14)3-4-13(9)18-2/h3-4,7,11H,5-6,8,15H2,1-2H3
InChIKeyOBZZAHPFICJIPG-UHFFFAOYSA-N
XLogP1.93
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(5-bromo-2-methoxyphenyl)pentan-2-one
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3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one
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3-amino-1-(2-methoxy-5-methylphenyl)heptan-2-one
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CID 93367470
1-(5-bromo-2-methoxyphenyl)propan-2-amine
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(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylhexanamide
CID 103830977
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CID 116591939

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one?
The IUPAC name of 3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one (CID 116567439) is 3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one.
What is the SMILES notation for 3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one?
The canonical SMILES for 3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one is COCCC(N)C(=O)Cc1cc(Br)ccc1OC.
What is the InChIKey of 3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one?
The InChIKey is OBZZAHPFICJIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-17-6-5-11(15)12(16)8-9-7-10(14)3-4-13(9)18-2/h3-4,7,11H,5-6,8,15H2,1-2H3.
What are the key properties of 3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one?
3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one has a molecular weight of 316.19 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-bromo-2-methoxyphenyl)-5-methoxypentan-2-one is sourced from PubChem (CID 116567439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).