N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine

C17H22INS — CID 115842306

IUPACN-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(CC)s1)c1ccccc1I
InChIInChI=1S/C17H22INS/c1-3-11-19-17(15-7-5-6-8-16(15)18)12-14-10-9-13(4-2)20-14/h5-10,17,19H,3-4,11-12H2,1-2H3
InChIKeyXDFZRRYUOGNEIL-UHFFFAOYSA-N
MW399.34 g/mol
LogP5.20
Rot. Bonds7

About N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine

N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine (PubChem CID 115842306) has the molecular formula C17H22INS and a molecular weight of 399.34 g/mol. Its IUPAC name is N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine
PubChem CID115842306
Molecular FormulaC17H22INS
Molecular Weight399.34 g/mol
Exact Mass399.05
IUPAC NameN-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(CC)s1)c1ccccc1I
InChIInChI=1S/C17H22INS/c1-3-11-19-17(15-7-5-6-8-16(15)18)12-14-10-9-13(4-2)20-14/h5-10,17,19H,3-4,11-12H2,1-2H3
InChIKeyXDFZRRYUOGNEIL-UHFFFAOYSA-N
XLogP5.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.34
LogP ≤ 55.20
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

N-[2-(2-chlorophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
CID 63527893
N-[2-(3,4-dimethylphenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
CID 63527278
N-[2-(5-ethylthiophen-2-yl)-1-(5-methylthiophen-2-yl)ethyl]propan-1-amine
CID 115842479
N-[1-(2-chloro-4-fluorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 63419847
1-(2-iodophenyl)-N-propylheptan-1-amine
CID 115833162
N-[1-(3,5-dichlorophenyl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 115842683
N-[2-(3-bromophenyl)-1-(2-iodophenyl)ethyl]propan-1-amine
CID 63528987
1-(2-iodophenyl)-3-methyl-N-propylbut-3-en-1-amine
CID 105003795
N-[1-(5-bromothiophen-3-yl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 105136104
N-[1-(4-ethylthiadiazol-5-yl)-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 105136145
1-(5-ethylthiophen-2-yl)-N-propylbutan-1-amine
CID 43494311
1-(5-ethylthiophen-2-yl)-4-phenyl-N-propylbutan-2-amine
CID 63417309

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine (CID 115842306) is N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(CC)s1)c1ccccc1I.
What is the InChIKey of N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine?
The InChIKey is XDFZRRYUOGNEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22INS/c1-3-11-19-17(15-7-5-6-8-16(15)18)12-14-10-9-13(4-2)20-14/h5-10,17,19H,3-4,11-12H2,1-2H3.
What are the key properties of N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine?
N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine has a molecular weight of 399.34 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-ethylthiophen-2-yl)-1-(2-iodophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115842306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).