[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone

C13H18Br2N2OS — CID 107963758

IUPAC[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
SMILESCCC1CCN(C(=O)c2cc(Br)sc2Br)C(CN)C1
InChIInChI=1S/C13H18Br2N2OS/c1-2-8-3-4-17(9(5-8)7-16)13(18)10-6-11(14)19-12(10)15/h6,8-9H,2-5,7,16H2,1H3
InChIKeyZEXJCHTUUCYJCC-UHFFFAOYSA-N
MW410.18 g/mol
LogP3.86
Rot. Bonds3

About [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone

[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone (PubChem CID 107963758) has the molecular formula C13H18Br2N2OS and a molecular weight of 410.18 g/mol. Its IUPAC name is [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
PubChem CID107963758
Molecular FormulaC13H18Br2N2OS
Molecular Weight410.18 g/mol
Exact Mass407.95
IUPAC Name[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone
SMILESCCC1CCN(C(=O)c2cc(Br)sc2Br)C(CN)C1
InChIInChI=1S/C13H18Br2N2OS/c1-2-8-3-4-17(9(5-8)7-16)13(18)10-6-11(14)19-12(10)15/h6,8-9H,2-5,7,16H2,1H3
InChIKeyZEXJCHTUUCYJCC-UHFFFAOYSA-N
XLogP3.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 103352292
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(4-bromo-2-fluorophenyl)methanone
CID 103352234
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2-bromofuran-3-yl)methanone
CID 106855238
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(3-bromo-2-fluorophenyl)methanone
CID 107956337
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 103352346
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2-chloro-3-methylphenyl)methanone
CID 103352294
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 103352393
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 103352282
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(thiadiazol-5-yl)methanone
CID 103352437
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(3-chloro-2-fluorophenyl)methanone
CID 103352121
(2,5-dibromothiophen-3-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956215
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(1,3-diethylpyrazol-5-yl)methanone
CID 103352365

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone (CID 107963758) is [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone is CCC1CCN(C(=O)c2cc(Br)sc2Br)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
The InChIKey is ZEXJCHTUUCYJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2OS/c1-2-8-3-4-17(9(5-8)7-16)13(18)10-6-11(14)19-12(10)15/h6,8-9H,2-5,7,16H2,1H3.
What are the key properties of [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone?
[2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone has a molecular weight of 410.18 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-ethylpiperidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone is sourced from PubChem (CID 107963758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).