2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine

C13H12Cl2INS — CID 115863017

IUPAC2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1cc(Cl)ccc1Cl)c1csc(I)c1
InChIInChI=1S/C13H12Cl2INS/c1-17-12(9-6-13(16)18-7-9)5-8-4-10(14)2-3-11(8)15/h2-4,6-7,12,17H,5H2,1H3
InChIKeyNQZQXISVCVWHRP-UHFFFAOYSA-N
MW412.12 g/mol
LogP5.16
Rot. Bonds4

About 2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine

2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine (PubChem CID 115863017) has the molecular formula C13H12Cl2INS and a molecular weight of 412.12 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
PubChem CID115863017
Molecular FormulaC13H12Cl2INS
Molecular Weight412.12 g/mol
Exact Mass410.91
IUPAC Name2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1cc(Cl)ccc1Cl)c1csc(I)c1
InChIInChI=1S/C13H12Cl2INS/c1-17-12(9-6-13(16)18-7-9)5-8-4-10(14)2-3-11(8)15/h2-4,6-7,12,17H,5H2,1H3
InChIKeyNQZQXISVCVWHRP-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.12
LogP ≤ 55.16
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

2-(2,5-dichlorophenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
CID 115863174
2-(2,5-dichlorophenyl)-1-(4-iodophenyl)-N-methylethanamine
CID 115863090
2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 106867801
2-(2,3-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 107312247
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 105031429
2-(4-fluoro-2-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 105050997
N-[2-(2-chloro-5-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
CID 102622498
1-(4-bromo-3-chlorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine
CID 115863277
2-(2,5-dichlorophenyl)-1-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 115863104
2-(2-fluoro-3-methoxyphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 105035474
2-(2,5-dichlorophenyl)-1-(3-methoxy-4-methylphenyl)-N-methylethanamine
CID 115863105
1-(2-bromo-3,4-difluorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine
CID 107539162

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine?
The IUPAC name of 2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine (CID 115863017) is 2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine is CNC(Cc1cc(Cl)ccc1Cl)c1csc(I)c1.
What is the InChIKey of 2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine?
The InChIKey is NQZQXISVCVWHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2INS/c1-17-12(9-6-13(16)18-7-9)5-8-4-10(14)2-3-11(8)15/h2-4,6-7,12,17H,5H2,1H3.
What are the key properties of 2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine?
2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine has a molecular weight of 412.12 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine is sourced from PubChem (CID 115863017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).