N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine

C12H20BrNO3S — CID 104561851

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
SMILESCOCCOCCOCCNCc1ccc(Br)s1
InChIInChI=1S/C12H20BrNO3S/c1-15-6-7-17-9-8-16-5-4-14-10-11-2-3-12(13)18-11/h2-3,14H,4-10H2,1H3
InChIKeyQAOWJAXRQXEGJV-UHFFFAOYSA-N
MW338.27 g/mol
LogP2.28
Rot. Bonds11

About N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine

N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine (PubChem CID 104561851) has the molecular formula C12H20BrNO3S and a molecular weight of 338.27 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
PubChem CID104561851
Molecular FormulaC12H20BrNO3S
Molecular Weight338.27 g/mol
Exact Mass337.03
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
SMILESCOCCOCCOCCNCc1ccc(Br)s1
InChIInChI=1S/C12H20BrNO3S/c1-15-6-7-17-9-8-16-5-4-14-10-11-2-3-12(13)18-11/h2-3,14H,4-10H2,1H3
InChIKeyQAOWJAXRQXEGJV-UHFFFAOYSA-N
XLogP2.28
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-2-(2,2-difluoroethoxy)ethanamine
CID 103081262
N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxyethanamine
CID 61484771
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)butan-1-amine
CID 64502836
2-(5-bromothiophen-2-yl)-N-(2-propoxyethyl)ethanamine
CID 106047173
4-[(5-bromothiophen-2-yl)methylamino]butan-2-one
CID 115235637
N-[(5-fluorothiophen-2-yl)methyl]-2-methoxyethanamine
CID 122165792
N-[(5-chlorothiophen-2-yl)methyl]-2-methoxyethanamine
CID 28565625
1-(5-bromothiophen-2-yl)-4-(2-methoxyethoxy)butan-2-ol
CID 102927721
N-[(5-bromothiophen-2-yl)methyl]-N'-tert-butylethane-1,2-diamine
CID 79256811
N-[(5-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine;hydrochloride
CID 115614482

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine (CID 104561851) is N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine is COCCOCCOCCNCc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine?
The InChIKey is QAOWJAXRQXEGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3S/c1-15-6-7-17-9-8-16-5-4-14-10-11-2-3-12(13)18-11/h2-3,14H,4-10H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine?
N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine has a molecular weight of 338.27 g/mol, XLogP of 2.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine is sourced from PubChem (CID 104561851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).