1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine

C15H17ClINS — CID 103214976

IUPAC1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
SMILESCCc1ccc(CC(NC)c2ccc(I)c(Cl)c2)s1
InChIInChI=1S/C15H17ClINS/c1-3-11-5-6-12(19-11)9-15(18-2)10-4-7-14(17)13(16)8-10/h4-8,15,18H,3,9H2,1-2H3
InChIKeyOTIJISLUFABFPU-UHFFFAOYSA-N
MW405.73 g/mol
LogP5.07
Rot. Bonds5

About 1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine

1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine (PubChem CID 103214976) has the molecular formula C15H17ClINS and a molecular weight of 405.73 g/mol. Its IUPAC name is 1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
PubChem CID103214976
Molecular FormulaC15H17ClINS
Molecular Weight405.73 g/mol
Exact Mass404.98
IUPAC Name1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
SMILESCCc1ccc(CC(NC)c2ccc(I)c(Cl)c2)s1
InChIInChI=1S/C15H17ClINS/c1-3-11-5-6-12(19-11)9-15(18-2)10-4-7-14(17)13(16)8-10/h4-8,15,18H,3,9H2,1-2H3
InChIKeyOTIJISLUFABFPU-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.73
LogP ≤ 55.07
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-(3-chloro-4-iodophenyl)-2-(2-chloro-4-methylphenyl)-N-methylethanamine
CID 106866324
1-(3-chloro-4-iodophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-methylethanamine
CID 103215960
1-(4-tert-butylphenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine
CID 115842628
2-(5-ethylthiophen-2-yl)-N-methyl-1-(5-methylfuran-3-yl)ethanamine
CID 115842340
1-(3-chloro-4-iodophenyl)-2-(2,4-difluorophenyl)-N-methylethanamine
CID 103214822
1-(3-chloro-4-fluorophenyl)-N-ethyl-2-(5-ethylthiophen-2-yl)ethanamine
CID 63418184
2-(5-ethylthiophen-2-yl)-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 115842301
N-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 103220153
1-(3-chloro-4-iodophenyl)-N-methylbut-3-yn-1-amine
CID 103214490
1-(3-chloro-4-iodophenyl)-2-(3-fluorophenyl)-N-methylethanamine
CID 103214634
2-(2-chloro-6-fluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 103214727
2-(5-ethylthiophen-2-yl)-N-methyl-1-quinolin-6-ylethanamine
CID 63097564

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine?
The IUPAC name of 1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine (CID 103214976) is 1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine is CCc1ccc(CC(NC)c2ccc(I)c(Cl)c2)s1.
What is the InChIKey of 1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine?
The InChIKey is OTIJISLUFABFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClINS/c1-3-11-5-6-12(19-11)9-15(18-2)10-4-7-14(17)13(16)8-10/h4-8,15,18H,3,9H2,1-2H3.
What are the key properties of 1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine?
1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine has a molecular weight of 405.73 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-iodophenyl)-2-(5-ethylthiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 103214976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).