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

C18H19BrClN — CID 105003586

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1cccc(Br)c1Cl
InChIInChI=1S/C18H19BrClN/c1-2-21-17(15-8-5-9-16(19)18(15)20)11-13-10-12-6-3-4-7-14(12)13/h3-9,13,17,21H,2,10-11H2,1H3
InChIKeyHVFSAVMXTXUEFC-UHFFFAOYSA-N
MW364.71 g/mol
LogP5.48
Rot. Bonds5

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine (PubChem CID 105003586) has the molecular formula C18H19BrClN and a molecular weight of 364.71 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine
PubChem CID105003586
Molecular FormulaC18H19BrClN
Molecular Weight364.71 g/mol
Exact Mass363.04
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1cccc(Br)c1Cl
InChIInChI=1S/C18H19BrClN/c1-2-21-17(15-8-5-9-16(19)18(15)20)11-13-10-12-6-3-4-7-14(12)13/h3-9,13,17,21H,2,10-11H2,1H3
InChIKeyHVFSAVMXTXUEFC-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.71
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

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)-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-chloro-5-methylphenyl)-N-ethylethanamine
CID 105003365
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-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 105003367
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-ethyl-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 105162753
1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037408
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-phenylethanamine
CID 66419580
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-(3-bromo-4-methylphenyl)-N-methylethanamine
CID 105003621

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine (CID 105003586) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine is CCNC(CC1Cc2ccccc21)c1cccc(Br)c1Cl.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine?
The InChIKey is HVFSAVMXTXUEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN/c1-2-21-17(15-8-5-9-16(19)18(15)20)11-13-10-12-6-3-4-7-14(12)13/h3-9,13,17,21H,2,10-11H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine has a molecular weight of 364.71 g/mol, XLogP of 5.48, 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-(3-bromo-2-chlorophenyl)-N-ethylethanamine is sourced from PubChem (CID 105003586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).