1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one

C13H18BrNO2 — CID 115345736

IUPAC1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)CCN(C)C
InChIInChI=1S/C13H18BrNO2/c1-15(2)7-6-12(16)9-10-8-11(14)4-5-13(10)17-3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyQTWOGSPJGRKHDN-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.52
Rot. Bonds6

About 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one

1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one (PubChem CID 115345736) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
PubChem CID115345736
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
SMILESCOc1ccc(Br)cc1CC(=O)CCN(C)C
InChIInChI=1S/C13H18BrNO2/c1-15(2)7-6-12(16)9-10-8-11(14)4-5-13(10)17-3/h4-5,8H,6-7,9H2,1-3H3
InChIKeyQTWOGSPJGRKHDN-UHFFFAOYSA-N
XLogP2.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-methoxyphenyl)decan-2-one
CID 114964534
4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
CID 116605589
1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 54971223
1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146880
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
1-(5-bromo-2-methoxyphenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 63410576
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-ol
CID 113291156
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 60628279
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-hydroxy-N-methylpropanamide
CID 115139416
7-amino-1-(5-bromo-2-methoxyphenyl)-5-ethylheptan-2-one
CID 116578332
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,2-trimethylpropanamide
CID 60628271
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylacetamide
CID 60938044

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one (CID 115345736) is 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one is COc1ccc(Br)cc1CC(=O)CCN(C)C.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one?
The InChIKey is QTWOGSPJGRKHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-15(2)7-6-12(16)9-10-8-11(14)4-5-13(10)17-3/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one?
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one has a molecular weight of 300.20 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one is sourced from PubChem (CID 115345736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).