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

C18H20BrN — CID 105003621

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
SMILESCNC(CC1Cc2ccccc21)c1ccc(C)c(Br)c1
InChIInChI=1S/C18H20BrN/c1-12-7-8-14(10-17(12)19)18(20-2)11-15-9-13-5-3-4-6-16(13)15/h3-8,10,15,18,20H,9,11H2,1-2H3
InChIKeyBBLDJGDHNLUVPO-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.75
Rot. Bonds4

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine (PubChem CID 105003621) has the molecular formula C18H20BrN and a molecular weight of 330.27 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
PubChem CID105003621
Molecular FormulaC18H20BrN
Molecular Weight330.27 g/mol
Exact Mass329.08
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine
SMILESCNC(CC1Cc2ccccc21)c1ccc(C)c(Br)c1
InChIInChI=1S/C18H20BrN/c1-12-7-8-14(10-17(12)19)18(20-2)11-15-9-13-5-3-4-6-16(13)15/h3-8,10,15,18,20H,9,11H2,1-2H3
InChIKeyBBLDJGDHNLUVPO-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.75
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-(3-bromo-4-fluorophenyl)-N-methylethanamine
CID 82809564
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dimethylphenyl)-N-methylethanamine
CID 105003394
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-(3,5-difluorophenyl)-N-methylethanamine
CID 66418218
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-thiophen-3-ylethanamine
CID 66418209
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 105003494
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methyl-1-pyridazin-4-ylethanamine
CID 105162851
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-(5-bromo-4-methylthiophen-2-yl)-N-ethylethanamine
CID 105003367
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dibromophenyl)ethyl]hydrazine
CID 107979238
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,5-dimethylphenyl)ethyl]hydrazine
CID 105319368
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(4-iodophenyl)ethanamine
CID 105003444

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine (CID 105003621) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine is CNC(CC1Cc2ccccc21)c1ccc(C)c(Br)c1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine?
The InChIKey is BBLDJGDHNLUVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN/c1-12-7-8-14(10-17(12)19)18(20-2)11-15-9-13-5-3-4-6-16(13)15/h3-8,10,15,18,20H,9,11H2,1-2H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-4-methylphenyl)-N-methylethanamine has a molecular weight of 330.27 g/mol, XLogP of 4.75, 4 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-4-methylphenyl)-N-methylethanamine is sourced from PubChem (CID 105003621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).