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

C14H14BrNO — CID 106858037

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine
SMILESNC(CC1Cc2ccccc21)c1ccoc1Br
InChIInChI=1S/C14H14BrNO/c15-14-12(5-6-17-14)13(16)8-10-7-9-3-1-2-4-11(9)10/h1-6,10,13H,7-8,16H2
InChIKeyIQEXFQLEUDMQNE-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.77
Rot. Bonds3

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine (PubChem CID 106858037) has the molecular formula C14H14BrNO and a molecular weight of 292.18 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine
PubChem CID106858037
Molecular FormulaC14H14BrNO
Molecular Weight292.18 g/mol
Exact Mass291.03
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine
SMILESNC(CC1Cc2ccccc21)c1ccoc1Br
InChIInChI=1S/C14H14BrNO/c15-14-12(5-6-17-14)13(16)8-10-7-9-3-1-2-4-11(9)10/h1-6,10,13H,7-8,16H2
InChIKeyIQEXFQLEUDMQNE-UHFFFAOYSA-N
XLogP3.77
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-methylfuran-2-yl)ethanamine
CID 113455191
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-(2-bromo-4-methylphenyl)ethanamine
CID 105003683
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-(2-bromo-6-fluorophenyl)ethanamine
CID 114886837
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-iodothiophen-3-yl)ethanamine
CID 105003735
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 105162867
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 105003464
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-(5-methylthiophen-2-yl)ethanamine
CID 105003700
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491836

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine (CID 106858037) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine is NC(CC1Cc2ccccc21)c1ccoc1Br.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine?
The InChIKey is IQEXFQLEUDMQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO/c15-14-12(5-6-17-14)13(16)8-10-7-9-3-1-2-4-11(9)10/h1-6,10,13H,7-8,16H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromofuran-3-yl)ethanamine has a molecular weight of 292.18 g/mol, XLogP of 3.77, 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-(2-bromofuran-3-yl)ethanamine is sourced from PubChem (CID 106858037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).