N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine

C11H17BrClNO2S — CID 80532540

IUPACN-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine
SMILESCOCCNCCOCCc1cc(Cl)c(Br)s1
InChIInChI=1S/C11H17BrClNO2S/c1-15-6-3-14-4-7-16-5-2-9-8-10(13)11(12)17-9/h8,14H,2-7H2,1H3
InChIKeyDTXYPRGJEBTOHQ-UHFFFAOYSA-N
MW342.69 g/mol
LogP2.96
Rot. Bonds9

About N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine

N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine (PubChem CID 80532540) has the molecular formula C11H17BrClNO2S and a molecular weight of 342.69 g/mol. Its IUPAC name is N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine
PubChem CID80532540
Molecular FormulaC11H17BrClNO2S
Molecular Weight342.69 g/mol
Exact Mass340.99
IUPAC NameN-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine
SMILESCOCCNCCOCCc1cc(Cl)c(Br)s1
InChIInChI=1S/C11H17BrClNO2S/c1-15-6-3-14-4-7-16-5-2-9-8-10(13)11(12)17-9/h8,14H,2-7H2,1H3
InChIKeyDTXYPRGJEBTOHQ-UHFFFAOYSA-N
XLogP2.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.69
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-4-chlorothiophen-2-yl)-N-(2-methoxyethyl)butan-1-amine
CID 80532664
2-[1-[2-(5-bromo-4-chlorothiophen-2-yl)ethyl]cyclopentyl]-N-(2-methoxyethyl)ethanamine
CID 80533633
N-[2-[2-(5-ethylthiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine
CID 65303592
6-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)hexan-1-amine
CID 79992354
N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethoxy]ethyl]-2-methoxyethanamine
CID 65303519
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methoxyethanamine
CID 80536287
2-methoxy-N-[2-[2-[2-[2-[2-(2-methoxyethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamine
CID 102574909
N-[2-[2-(5-chloro-4-methylthiophen-2-yl)ethoxy]ethyl]-2-methylpropan-1-amine
CID 102765218
4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)butan-1-amine
CID 64502836
N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104561851
3-(2-bromo-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2581979
6-(2,5-dibromothiophen-3-yl)-N-(2-methoxyethyl)hexan-1-amine
CID 65306343

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine?
The IUPAC name of N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine (CID 80532540) is N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine.
What is the SMILES notation for N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine?
The canonical SMILES for N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine is COCCNCCOCCc1cc(Cl)c(Br)s1.
What is the InChIKey of N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine?
The InChIKey is DTXYPRGJEBTOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrClNO2S/c1-15-6-3-14-4-7-16-5-2-9-8-10(13)11(12)17-9/h8,14H,2-7H2,1H3.
What are the key properties of N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine?
N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine has a molecular weight of 342.69 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine is sourced from PubChem (CID 80532540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).