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

C16H15Br2N — CID 107946236

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine
SMILESNC(CC1Cc2ccccc21)c1ccc(Br)cc1Br
InChIInChI=1S/C16H15Br2N/c17-12-5-6-14(15(18)9-12)16(19)8-11-7-10-3-1-2-4-13(10)11/h1-6,9,11,16H,7-8,19H2
InChIKeyINYYLLQHFYMUSN-UHFFFAOYSA-N
MW381.11 g/mol
LogP4.94
Rot. Bonds3

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine (PubChem CID 107946236) has the molecular formula C16H15Br2N and a molecular weight of 381.11 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine
PubChem CID107946236
Molecular FormulaC16H15Br2N
Molecular Weight381.11 g/mol
Exact Mass378.96
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine
SMILESNC(CC1Cc2ccccc21)c1ccc(Br)cc1Br
InChIInChI=1S/C16H15Br2N/c17-12-5-6-14(15(18)9-12)16(19)8-11-7-10-3-1-2-4-13(10)11/h1-6,9,11,16H,7-8,19H2
InChIKeyINYYLLQHFYMUSN-UHFFFAOYSA-N
XLogP4.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.11
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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-(2-bromofuran-3-yl)ethanamine
CID 106858037
1-(5-bromo-2-chlorophenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 115812382
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-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-hydrazinylethyl]-4-bromoaniline
CID 105263584
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dibromophenyl)ethanol
CID 107978498
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-(3,4-dichlorophenyl)ethanamine
CID 81491836
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 105003464
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine
CID 105003481

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine (CID 107946236) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine is NC(CC1Cc2ccccc21)c1ccc(Br)cc1Br.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine?
The InChIKey is INYYLLQHFYMUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2N/c17-12-5-6-14(15(18)9-12)16(19)8-11-7-10-3-1-2-4-13(10)11/h1-6,9,11,16H,7-8,19H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dibromophenyl)ethanamine has a molecular weight of 381.11 g/mol, XLogP of 4.94, 3 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)-1-(2,4-dibromophenyl)ethanamine is sourced from PubChem (CID 107946236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).