1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one

C16H22BrNO2 — CID 65284291

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one
SMILESCOc1ccc(CN2CCC(C)(C)CCC2=O)cc1Br
InChIInChI=1S/C16H22BrNO2/c1-16(2)7-6-15(19)18(9-8-16)11-12-4-5-14(20-3)13(17)10-12/h4-5,10H,6-9,11H2,1-3H3
InChIKeyACFSQABTKJRVCQ-UHFFFAOYSA-N
MW340.26 g/mol
LogP4.00
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one

1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one (PubChem CID 65284291) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one
PubChem CID65284291
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one
SMILESCOc1ccc(CN2CCC(C)(C)CCC2=O)cc1Br
InChIInChI=1S/C16H22BrNO2/c1-16(2)7-6-15(19)18(9-8-16)11-12-4-5-14(20-3)13(17)10-12/h4-5,10H,6-9,11H2,1-3H3
InChIKeyACFSQABTKJRVCQ-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
CID 65282649
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dihydro-2H-pyrrol-4-ylium-5-one
CID 123586033
1-[(3-bromo-4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 64872857
4-[(3-bromo-4-methoxyphenyl)methyl]-2,2,6,6-tetramethylmorpholine
CID 102745328
1-[(3-bromo-4-methoxyphenyl)methyl]-4-tert-butylpyrrolidin-2-one
CID 104512466
2-[(3-bromo-4-methoxyphenyl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 17477501
1-[(3-bromo-4-methoxyphenyl)methyl]-3-propylpiperazine-2,5-dione
CID 64879602
5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one
CID 65284295
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
1-[(3-bromo-4-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150971
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83079736

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one (CID 65284291) is 1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one is COc1ccc(CN2CCC(C)(C)CCC2=O)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one?
The InChIKey is ACFSQABTKJRVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2)7-6-15(19)18(9-8-16)11-12-4-5-14(20-3)13(17)10-12/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one?
1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one has a molecular weight of 340.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-5,5-dimethylazepan-2-one is sourced from PubChem (CID 65284291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).