1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine

C15H17BrINS — CID 115863981

IUPAC1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine
SMILESCCNC(Cc1ccc(I)cc1)c1cc(C)c(Br)s1
InChIInChI=1S/C15H17BrINS/c1-3-18-13(14-8-10(2)15(16)19-14)9-11-4-6-12(17)7-5-11/h4-8,13,18H,3,9H2,1-2H3
InChIKeyDEZSDROSVLOCNK-UHFFFAOYSA-N
MW450.18 g/mol
LogP5.32
Rot. Bonds5

About 1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine

1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine (PubChem CID 115863981) has the molecular formula C15H17BrINS and a molecular weight of 450.18 g/mol. Its IUPAC name is 1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine.

Molecular Properties

Compound Name1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine
PubChem CID115863981
Molecular FormulaC15H17BrINS
Molecular Weight450.18 g/mol
Exact Mass448.93
IUPAC Name1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine
SMILESCCNC(Cc1ccc(I)cc1)c1cc(C)c(Br)s1
InChIInChI=1S/C15H17BrINS/c1-3-18-13(14-8-10(2)15(16)19-14)9-11-4-6-12(17)7-5-11/h4-8,13,18H,3,9H2,1-2H3
InChIKeyDEZSDROSVLOCNK-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.18
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(furan-3-yl)ethanamine
CID 105029716
1-(5-bromo-4-methylthiophen-2-yl)-2-(3-chloro-4-fluorophenyl)-N-ethylethanamine
CID 103043163
1-(5-bromo-4-methylthiophen-2-yl)-2-(4-chloro-3-fluorophenyl)-N-ethylethanamine
CID 107891675
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(2-methylphenyl)ethanamine
CID 79990812
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(2-fluorophenyl)ethanamine
CID 79990464
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine
CID 115864397
1-(4,5-dimethylthiophen-2-yl)-N-ethyl-2-(4-propan-2-ylphenyl)ethanamine
CID 115844174
1-(4-bromo-5-chlorothiophen-2-yl)-2-(3,4-dimethylphenyl)-N-ethylethanamine
CID 102828563
N-ethyl-1,2-bis(4-iodophenyl)ethanamine
CID 115864070
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-4,4-dimethylpentan-1-amine
CID 115849742
[1-(5-bromo-4-methylthiophen-2-yl)-2-phenylethyl]hydrazine
CID 105283168
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 79992190

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine?
The IUPAC name of 1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine (CID 115863981) is 1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine.
What is the SMILES notation for 1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine?
The canonical SMILES for 1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine is CCNC(Cc1ccc(I)cc1)c1cc(C)c(Br)s1.
What is the InChIKey of 1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine?
The InChIKey is DEZSDROSVLOCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrINS/c1-3-18-13(14-8-10(2)15(16)19-14)9-11-4-6-12(17)7-5-11/h4-8,13,18H,3,9H2,1-2H3.
What are the key properties of 1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine?
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine has a molecular weight of 450.18 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine is sourced from PubChem (CID 115863981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).