[4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride

C12H18BrClN2OS — CID 119519075

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2sccc2Br)CC1.Cl
InChIInChI=1S/C12H17BrN2OS.ClH/c1-8(14)9-2-5-15(6-3-9)12(16)11-10(13)4-7-17-11;/h4,7-9H,2-3,5-6,14H2,1H3;1H
InChIKeyGTSLTDAFOAJOER-UHFFFAOYSA-N
MW353.71 g/mol
LogP3.13
Rot. Bonds2

About [4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride (PubChem CID 119519075) has the molecular formula C12H18BrClN2OS and a molecular weight of 353.71 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride
PubChem CID119519075
Molecular FormulaC12H18BrClN2OS
Molecular Weight353.71 g/mol
Exact Mass352.00
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride
SMILESCC(N)C1CCN(C(=O)c2sccc2Br)CC1.Cl
InChIInChI=1S/C12H17BrN2OS.ClH/c1-8(14)9-2-5-15(6-3-9)12(16)11-10(13)4-7-17-11;/h4,7-9H,2-3,5-6,14H2,1H3;1H
InChIKeyGTSLTDAFOAJOER-UHFFFAOYSA-N
XLogP3.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.71
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromothiophen-2-yl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106839081
(3-bromothiophen-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119562122
[(2R)-2-[(1S)-1-aminoethyl]morpholin-4-yl]-(3-bromothiophen-2-yl)methanone
CID 99598727
(3-bromothiophen-2-yl)-(3-methylpyrrolidin-1-yl)methanone
CID 62613244
[4-(1-aminoethyl)piperidin-1-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride
CID 119520055
1-(3-bromothiophene-2-carbonyl)-N'-hydroxypiperidine-4-carboximidamide
CID 77038674
1-(3-bromothiophene-2-carbonyl)-N-ethylpiperidine-4-carboxamide
CID 60777066
(3-bromothiophen-2-yl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871811
(3-bromopyrrolidin-1-yl)-(3-bromothiophen-2-yl)methanone
CID 80677244
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2,6-difluorophenyl)methanone;hydrochloride
CID 119517716
[4-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537973
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromofuran-2-yl)methanone
CID 119519300

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride (CID 119519075) is [4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride is CC(N)C1CCN(C(=O)c2sccc2Br)CC1.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride?
The InChIKey is GTSLTDAFOAJOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2OS.ClH/c1-8(14)9-2-5-15(6-3-9)12(16)11-10(13)4-7-17-11;/h4,7-9H,2-3,5-6,14H2,1H3;1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride has a molecular weight of 353.71 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119519075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).