2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine

C19H22BrN — CID 105003481

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1ccc(C)cc1Br
InChIInChI=1S/C19H22BrN/c1-3-21-19(17-9-8-13(2)10-18(17)20)12-15-11-14-6-4-5-7-16(14)15/h4-10,15,19,21H,3,11-12H2,1-2H3
InChIKeyMOWGSCWUAFLFPE-UHFFFAOYSA-N
MW344.30 g/mol
LogP5.14
Rot. Bonds5

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine (PubChem CID 105003481) has the molecular formula C19H22BrN and a molecular weight of 344.30 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine
PubChem CID105003481
Molecular FormulaC19H22BrN
Molecular Weight344.30 g/mol
Exact Mass343.09
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1ccc(C)cc1Br
InChIInChI=1S/C19H22BrN/c1-3-21-19(17-9-8-13(2)10-18(17)20)12-15-11-14-6-4-5-7-16(14)15/h4-10,15,19,21H,3,11-12H2,1-2H3
InChIKeyMOWGSCWUAFLFPE-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.30
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine with MolForge

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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-(3-bromo-2-chlorophenyl)-N-ethylethanamine
CID 105003586
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 105003367
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4-dimethylphenyl)ethyl]hydrazine
CID 105319301
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-bromo-6-fluorophenyl)-N-ethylethanamine
CID 114887289
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-(4-iodophenyl)ethanamine
CID 105003444
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 105003621
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine
CID 105162731
7-[(2-bromo-4-methylphenoxy)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66419117
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dimethylphenyl)-N-methylethanamine
CID 105003394

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine (CID 105003481) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine is CCNC(CC1Cc2ccccc21)c1ccc(C)cc1Br.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine?
The InChIKey is MOWGSCWUAFLFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN/c1-3-21-19(17-9-8-13(2)10-18(17)20)12-15-11-14-6-4-5-7-16(14)15/h4-10,15,19,21H,3,11-12H2,1-2H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine has a molecular weight of 344.30 g/mol, XLogP of 5.14, 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)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine is sourced from PubChem (CID 105003481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).