N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine

C18H24INS — CID 115828885

IUPACN-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(C)cc(C)cc1C)c1csc(I)c1
InChIInChI=1S/C18H24INS/c1-5-6-20-17(15-9-18(19)21-11-15)10-16-13(3)7-12(2)8-14(16)4/h7-9,11,17,20H,5-6,10H2,1-4H3
InChIKeyGVRNUXWHJXTJJJ-UHFFFAOYSA-N
MW413.37 g/mol
LogP5.56
Rot. Bonds6

About N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine

N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine (PubChem CID 115828885) has the molecular formula C18H24INS and a molecular weight of 413.37 g/mol. Its IUPAC name is N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
PubChem CID115828885
Molecular FormulaC18H24INS
Molecular Weight413.37 g/mol
Exact Mass413.07
IUPAC NameN-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(C)cc(C)cc1C)c1csc(I)c1
InChIInChI=1S/C18H24INS/c1-5-6-20-17(15-9-18(19)21-11-15)10-16-13(3)7-12(2)8-14(16)4/h7-9,11,17,20H,5-6,10H2,1-4H3
InChIKeyGVRNUXWHJXTJJJ-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.37
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-iodothiophen-3-yl)-N-propylhexan-1-amine
CID 115837319
1-(5-bromothiophen-3-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine
CID 105120871
N-[2-(2-ethyl-5-methylpyrazol-3-yl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
CID 105002687
1-(5-iodothiophen-3-yl)-N-propylpent-4-yn-1-amine
CID 115859344
N-[2-(2-chloro-5-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
CID 102622498
N-[2-(3-chloro-2-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
CID 102866714
N-[(3,5-dimethylthiophen-2-yl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 81156181
N-ethyl-1-(5-iodothiophen-3-yl)-2-(3-methylphenyl)ethanamine
CID 79693155
N-[(3-chloro-4-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 107561776
1-(5-iodothiophen-3-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005326
N-[(4-fluoro-3-methylphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 79747223
N-[(5-iodothiophen-3-yl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 79692841

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine (CID 115828885) is N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine is CCCNC(Cc1c(C)cc(C)cc1C)c1csc(I)c1.
What is the InChIKey of N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine?
The InChIKey is GVRNUXWHJXTJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24INS/c1-5-6-20-17(15-9-18(19)21-11-15)10-16-13(3)7-12(2)8-14(16)4/h7-9,11,17,20H,5-6,10H2,1-4H3.
What are the key properties of N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine?
N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine has a molecular weight of 413.37 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-iodothiophen-3-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115828885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).