N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine

C13H21BrN2S — CID 62416869

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
SMILESCN1CCCCC1CCNCc1ccc(Br)s1
InChIInChI=1S/C13H21BrN2S/c1-16-9-3-2-4-11(16)7-8-15-10-12-5-6-13(14)17-12/h5-6,11,15H,2-4,7-10H2,1H3
InChIKeyQRVSSQFPOSADLH-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.47
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine

N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine (PubChem CID 62416869) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
PubChem CID62416869
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
SMILESCN1CCCCC1CCNCc1ccc(Br)s1
InChIInChI=1S/C13H21BrN2S/c1-16-9-3-2-4-11(16)7-8-15-10-12-5-6-13(14)17-12/h5-6,11,15H,2-4,7-10H2,1H3
InChIKeyQRVSSQFPOSADLH-UHFFFAOYSA-N
XLogP3.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-ethylthiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 114136966
N-[(5-bromothiophen-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658161
[4-[[2-(1-methylpiperidin-2-yl)ethylamino]methyl]phenyl]methanol
CID 107230971
2-(1-methylpiperidin-2-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 60684733
[1-[4-[(5-bromothiophen-2-yl)methylamino]butyl]pyrrolidin-2-yl]methanol
CID 111114765
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 62416479
N-ethyl-2-(1-methylpiperidin-2-yl)ethanamine
CID 60685781
N-[(2,4-difluorophenyl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 62415492
2-(azetidin-3-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 116680120
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine
CID 60688002
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
3-bromo-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine
CID 107913859

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine (CID 62416869) is N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine is CN1CCCCC1CCNCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine?
The InChIKey is QRVSSQFPOSADLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-16-9-3-2-4-11(16)7-8-15-10-12-5-6-13(14)17-12/h5-6,11,15H,2-4,7-10H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine?
N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine has a molecular weight of 317.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-(1-methylpiperidin-2-yl)ethanamine is sourced from PubChem (CID 62416869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).