N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride

C13H22BrClN2S — CID 119928141

IUPACN-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(Cc2cc(Br)cs2)CC1.Cl
InChIInChI=1S/C13H21BrN2S.ClH/c1-2-15-8-11-3-5-16(6-4-11)9-13-7-12(14)10-17-13;/h7,10-11,15H,2-6,8-9H2,1H3;1H
InChIKeyQQKPCGYOTMDHSV-UHFFFAOYSA-N
MW353.76 g/mol
LogP3.75
Rot. Bonds5

About N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride

N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride (PubChem CID 119928141) has the molecular formula C13H22BrClN2S and a molecular weight of 353.76 g/mol. Its IUPAC name is N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
PubChem CID119928141
Molecular FormulaC13H22BrClN2S
Molecular Weight353.76 g/mol
Exact Mass352.04
IUPAC NameN-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
SMILESCCNCC1CCN(Cc2cc(Br)cs2)CC1.Cl
InChIInChI=1S/C13H21BrN2S.ClH/c1-2-15-8-11-3-5-16(6-4-11)9-13-7-12(14)10-17-13;/h7,10-11,15H,2-6,8-9H2,1H3;1H
InChIKeyQQKPCGYOTMDHSV-UHFFFAOYSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride (CID 119928141) is N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride is CCNCC1CCN(Cc2cc(Br)cs2)CC1.Cl.
What is the InChIKey of N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride?
The InChIKey is QQKPCGYOTMDHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S.ClH/c1-2-15-8-11-3-5-16(6-4-11)9-13-7-12(14)10-17-13;/h7,10-11,15H,2-6,8-9H2,1H3;1H.
What are the key properties of N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride?
N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride has a molecular weight of 353.76 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 119928141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).