2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine

C14H14INS — CID 105003735

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine
SMILESNC(CC1Cc2ccccc21)c1csc(I)c1
InChIInChI=1S/C14H14INS/c15-14-7-11(8-17-14)13(16)6-10-5-9-3-1-2-4-12(9)10/h1-4,7-8,10,13H,5-6,16H2
InChIKeyGXDBNKHTHPYJRK-UHFFFAOYSA-N
MW355.24 g/mol
LogP4.08
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine (PubChem CID 105003735) has the molecular formula C14H14INS and a molecular weight of 355.24 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine
PubChem CID105003735
Molecular FormulaC14H14INS
Molecular Weight355.24 g/mol
Exact Mass354.99
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine
SMILESNC(CC1Cc2ccccc21)c1csc(I)c1
InChIInChI=1S/C14H14INS/c15-14-7-11(8-17-14)13(16)6-10-5-9-3-1-2-4-12(9)10/h1-4,7-8,10,13H,5-6,16H2
InChIKeyGXDBNKHTHPYJRK-UHFFFAOYSA-N
XLogP4.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.08
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-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491836
1-(5-bromothiophen-3-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 105107044
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 105003509
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 105003546
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105003660
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105003700
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine
CID 106858037
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 105003671
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-naphthalen-1-ylethanamine
CID 66418810
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 105003349
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine
CID 107946236
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylfuran-2-yl)ethanamine
CID 113455191

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine (CID 105003735) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine is NC(CC1Cc2ccccc21)c1csc(I)c1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine?
The InChIKey is GXDBNKHTHPYJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14INS/c15-14-7-11(8-17-14)13(16)6-10-5-9-3-1-2-4-12(9)10/h1-4,7-8,10,13H,5-6,16H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine has a molecular weight of 355.24 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine is sourced from PubChem (CID 105003735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).