1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone

C13H18BrNOS — CID 116595278

IUPAC1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone
SMILESNC1CCCCCC1C(=O)Cc1cc(Br)cs1
InChIInChI=1S/C13H18BrNOS/c14-9-6-10(17-8-9)7-13(16)11-4-2-1-3-5-12(11)15/h6,8,11-12H,1-5,7,15H2
InChIKeyVIMBUIZPCXARCF-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.53
Rot. Bonds3

About 1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone

1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone (PubChem CID 116595278) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone
PubChem CID116595278
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone
SMILESNC1CCCCCC1C(=O)Cc1cc(Br)cs1
InChIInChI=1S/C13H18BrNOS/c14-9-6-10(17-8-9)7-13(16)11-4-2-1-3-5-12(11)15/h6,8,11-12H,1-5,7,15H2
InChIKeyVIMBUIZPCXARCF-UHFFFAOYSA-N
XLogP3.53
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromothiophen-2-yl)-1-cycloheptylethanone
CID 65399690
2-amino-N-[(4-bromothiophen-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119731564
1-(2-aminocycloheptyl)-2-(3-bromo-5-fluorophenyl)ethanone
CID 116595152
1-(2-aminocyclohexyl)-2-(1,3-thiazol-5-yl)ethanone
CID 116579911
1-(2-aminocycloheptyl)-2-(5-bromo-2-fluorophenyl)ethanone
CID 116595335
2-(4-bromothiophen-2-yl)-N-cyclopentylacetamide
CID 110769887
1-(4-bromothiophen-2-yl)-3-cyclohexylsulfanylpropan-2-one
CID 65139576
1-(2-aminocycloheptyl)-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116595331
1-(2-aminocyclohexyl)-2-(1,3-thiazol-2-yl)ethanone
CID 116579837
1-(2-aminocyclohexyl)-2-(2-bromophenyl)ethanone
CID 116579842
1-(2-aminocyclohexyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 116579981
1-(2-aminocyclopentyl)-2-thiophen-3-ylethanone
CID 116580255

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone?
The IUPAC name of 1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone (CID 116595278) is 1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone?
The canonical SMILES for 1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone is NC1CCCCCC1C(=O)Cc1cc(Br)cs1.
What is the InChIKey of 1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone?
The InChIKey is VIMBUIZPCXARCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c14-9-6-10(17-8-9)7-13(16)11-4-2-1-3-5-12(11)15/h6,8,11-12H,1-5,7,15H2.
What are the key properties of 1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone?
1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone has a molecular weight of 316.26 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminocycloheptyl)-2-(4-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 116595278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).