1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone

C16H22BrNO2 — CID 116595331

IUPAC1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)C1CCCCCC1N
InChIInChI=1S/C16H22BrNO2/c1-20-16-8-7-12(17)9-11(16)10-15(19)13-5-3-2-4-6-14(13)18/h7-9,13-14H,2-6,10,18H2,1H3
InChIKeyRTHUIUNKEZBESG-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.48
Rot. Bonds4

About 1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone

1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone (PubChem CID 116595331) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone
PubChem CID116595331
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Br)cc1CC(=O)C1CCCCCC1N
InChIInChI=1S/C16H22BrNO2/c1-20-16-8-7-12(17)9-11(16)10-15(19)13-5-3-2-4-6-14(13)18/h7-9,13-14H,2-6,10,18H2,1H3
InChIKeyRTHUIUNKEZBESG-UHFFFAOYSA-N
XLogP3.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116580018
1-(2-aminocycloheptyl)-2-(5-bromo-2-fluorophenyl)ethanone
CID 116595335
2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119682796
2-(5-bromo-2-methoxyphenyl)-1-piperidin-4-ylethanone
CID 116547696
1-(2-aminocyclohexyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 116579985
2-(5-bromo-2-methoxyphenyl)-1-pyrrolidin-2-ylethanone
CID 116547520
1-(2-aminocycloheptyl)-2-(3-bromo-5-fluorophenyl)ethanone
CID 116595152
1-(2-amino-1-methylcyclopentyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116607388
1-(2-aminocycloheptyl)-2-(2-chloro-5-fluorophenyl)ethanone
CID 102622181
2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutan-1-amine
CID 81014703
1-(2-aminocyclohexyl)-2-(2-bromophenyl)ethanone
CID 116579842
1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone
CID 116595278

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone?
The IUPAC name of 1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone (CID 116595331) is 1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone?
The canonical SMILES for 1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone is COc1ccc(Br)cc1CC(=O)C1CCCCCC1N.
What is the InChIKey of 1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone?
The InChIKey is RTHUIUNKEZBESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-20-16-8-7-12(17)9-11(16)10-15(19)13-5-3-2-4-6-14(13)18/h7-9,13-14H,2-6,10,18H2,1H3.
What are the key properties of 1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone?
1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone has a molecular weight of 340.26 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone is sourced from PubChem (CID 116595331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).