1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine

C13H13ClINS — CID 107607471

IUPAC1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2ccc(I)cc2Cl)s1
InChIInChI=1S/C13H13ClINS/c1-8(16-2)12-5-6-13(17-12)10-4-3-9(15)7-11(10)14/h3-8,16H,1-2H3
InChIKeyIECZBRVFITVKPP-UHFFFAOYSA-N
MW377.68 g/mol
LogP4.95
Rot. Bonds3

About 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine

1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine (PubChem CID 107607471) has the molecular formula C13H13ClINS and a molecular weight of 377.68 g/mol. Its IUPAC name is 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine
PubChem CID107607471
Molecular FormulaC13H13ClINS
Molecular Weight377.68 g/mol
Exact Mass376.95
IUPAC Name1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine
SMILESCNC(C)c1ccc(-c2ccc(I)cc2Cl)s1
InChIInChI=1S/C13H13ClINS/c1-8(16-2)12-5-6-13(17-12)10-4-3-9(15)7-11(10)14/h3-8,16H,1-2H3
InChIKeyIECZBRVFITVKPP-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.68
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine?
The IUPAC name of 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine (CID 107607471) is 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine.
What is the SMILES notation for 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine?
The canonical SMILES for 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine is CNC(C)c1ccc(-c2ccc(I)cc2Cl)s1.
What is the InChIKey of 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine?
The InChIKey is IECZBRVFITVKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClINS/c1-8(16-2)12-5-6-13(17-12)10-4-3-9(15)7-11(10)14/h3-8,16H,1-2H3.
What are the key properties of 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine?
1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine has a molecular weight of 377.68 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-4-iodophenyl)thiophen-2-yl]-N-methylethanamine is sourced from PubChem (CID 107607471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).