2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine

C18H20IN — CID 105003444

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine
SMILESCCNC(CC1Cc2ccccc21)c1ccc(I)cc1
InChIInChI=1S/C18H20IN/c1-2-20-18(13-7-9-16(19)10-8-13)12-15-11-14-5-3-4-6-17(14)15/h3-10,15,18,20H,2,11-12H2,1H3
InChIKeyILQADFVPXPDBFB-UHFFFAOYSA-N
MW377.27 g/mol
LogP4.67
Rot. Bonds5

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine (PubChem CID 105003444) has the molecular formula C18H20IN and a molecular weight of 377.27 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine
PubChem CID105003444
Molecular FormulaC18H20IN
Molecular Weight377.27 g/mol
Exact Mass377.06
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine
SMILESCCNC(CC1Cc2ccccc21)c1ccc(I)cc1
InChIInChI=1S/C18H20IN/c1-2-20-18(13-7-9-16(19)10-8-13)12-15-11-14-5-3-4-6-17(14)15/h3-10,15,18,20H,2,11-12H2,1H3
InChIKeyILQADFVPXPDBFB-UHFFFAOYSA-N
XLogP4.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-chloro-3-fluorophenyl)-N-ethylethanamine
CID 107994032
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine
CID 66419580
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine
CID 105003365
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine
CID 105003608
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 105162753
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine
CID 105003481
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine
CID 114887289
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine
CID 105003586
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 66418997
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine
CID 105162731
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 105003367
4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-N,N-dimethylaniline
CID 105319277

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine (CID 105003444) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine is CCNC(CC1Cc2ccccc21)c1ccc(I)cc1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine?
The InChIKey is ILQADFVPXPDBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN/c1-2-20-18(13-7-9-16(19)10-8-13)12-15-11-14-5-3-4-6-17(14)15/h3-10,15,18,20H,2,11-12H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine has a molecular weight of 377.27 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine is sourced from PubChem (CID 105003444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).