2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine

C14H15ClINS — CID 106867801

IUPAC2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(C)cc1Cl)c1csc(I)c1
InChIInChI=1S/C14H15ClINS/c1-9-3-4-10(12(15)5-9)6-13(17-2)11-7-14(16)18-8-11/h3-5,7-8,13,17H,6H2,1-2H3
InChIKeyOVEMZEJBRIBDOY-UHFFFAOYSA-N
MW391.71 g/mol
LogP4.82
Rot. Bonds4

About 2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine

2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine (PubChem CID 106867801) has the molecular formula C14H15ClINS and a molecular weight of 391.71 g/mol. Its IUPAC name is 2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
PubChem CID106867801
Molecular FormulaC14H15ClINS
Molecular Weight391.71 g/mol
Exact Mass390.97
IUPAC Name2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(C)cc1Cl)c1csc(I)c1
InChIInChI=1S/C14H15ClINS/c1-9-3-4-10(12(15)5-9)6-13(17-2)11-7-14(16)18-8-11/h3-5,7-8,13,17H,6H2,1-2H3
InChIKeyOVEMZEJBRIBDOY-UHFFFAOYSA-N
XLogP4.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.71
LogP ≤ 54.82
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-chloro-4-methylphenyl)-N-ethyl-1-(5-iodothiophen-3-yl)ethanamine
CID 106867253
2-(2,5-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 115863017
2-(2,3-dichlorophenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 107312247
1-(3-chloro-4-iodophenyl)-2-(2-chloro-4-methylphenyl)-N-methylethanamine
CID 106866324
2-(4-fluoro-2-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 105050997
2-(2-chloro-4-methylphenyl)-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 106866146
2-(2-chloro-4-methylphenyl)-N-methyl-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106867910
2-(2-chloro-4-methylphenyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 106865957
1-(5-iodothiophen-3-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 79692831
2-(2-chloro-4-methylphenyl)-1-(2,3-dichlorophenyl)-N-methylethanamine
CID 106867306
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-iodothiophen-3-yl)-N-methylethanamine
CID 105031429
2-(2-chloro-4-methylphenyl)-1-(2-ethylphenyl)-N-methylethanamine
CID 106867137

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine?
The IUPAC name of 2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine (CID 106867801) is 2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine.
What is the SMILES notation for 2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine?
The canonical SMILES for 2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine is CNC(Cc1ccc(C)cc1Cl)c1csc(I)c1.
What is the InChIKey of 2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine?
The InChIKey is OVEMZEJBRIBDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClINS/c1-9-3-4-10(12(15)5-9)6-13(17-2)11-7-14(16)18-8-11/h3-5,7-8,13,17H,6H2,1-2H3.
What are the key properties of 2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine?
2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine has a molecular weight of 391.71 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylphenyl)-1-(5-iodothiophen-3-yl)-N-methylethanamine is sourced from PubChem (CID 106867801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).