2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone

C17H18BrNO2 — CID 105083774

IUPAC2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone
SMILESCOc1ccc(CC(=O)c2cccc(N(C)C)c2)cc1Br
InChIInChI=1S/C17H18BrNO2/c1-19(2)14-6-4-5-13(11-14)16(20)10-12-7-8-17(21-3)15(18)9-12/h4-9,11H,10H2,1-3H3
InChIKeyGWDPOVGNEDVNKK-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.95
Rot. Bonds5

About 2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone

2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone (PubChem CID 105083774) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone
PubChem CID105083774
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone
SMILESCOc1ccc(CC(=O)c2cccc(N(C)C)c2)cc1Br
InChIInChI=1S/C17H18BrNO2/c1-19(2)14-6-4-5-13(11-14)16(20)10-12-7-8-17(21-3)15(18)9-12/h4-9,11H,10H2,1-3H3
InChIKeyGWDPOVGNEDVNKK-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromophenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 105078998
1-(4-amino-3-bromophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116582135
2-(3-bromo-4-methoxyphenyl)-1-(3,4-dichlorophenyl)ethanone
CID 81491659
2-(3-bromo-4-methoxyphenyl)-1-pyridin-4-ylethanone
CID 54971414
1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 114329738
2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone
CID 114964703
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
1-(2-amino-3-methoxyphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 107469003
2-(3-chloro-4-fluorophenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 103042833
2-(3-bromo-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847432
phenacyl 2-(3-bromo-4-methoxyphenyl)acetate
CID 19132535
1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116604463

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone (CID 105083774) is 2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone is COc1ccc(CC(=O)c2cccc(N(C)C)c2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone?
The InChIKey is GWDPOVGNEDVNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-19(2)14-6-4-5-13(11-14)16(20)10-12-7-8-17(21-3)15(18)9-12/h4-9,11H,10H2,1-3H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone?
2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone has a molecular weight of 348.24 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone is sourced from PubChem (CID 105083774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).