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

C18H20BrN — CID 64984067

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine
SMILESCCNC(Cc1ccccc1Br)C1Cc2ccccc21
InChIInChI=1S/C18H20BrN/c1-2-20-18(12-14-8-4-6-10-17(14)19)16-11-13-7-3-5-9-15(13)16/h3-10,16,18,20H,2,11-12H2,1H3
InChIKeyPMDIJVOLKMSBAG-UHFFFAOYSA-N
MW330.27 g/mol
LogP4.31
Rot. Bonds5

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine (PubChem CID 64984067) has the molecular formula C18H20BrN and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine
PubChem CID64984067
Molecular FormulaC18H20BrN
Molecular Weight330.27 g/mol
Exact Mass329.08
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine
SMILESCCNC(Cc1ccccc1Br)C1Cc2ccccc21
InChIInChI=1S/C18H20BrN/c1-2-20-18(12-14-8-4-6-10-17(14)19)16-11-13-7-3-5-9-15(13)16/h3-10,16,18,20H,2,11-12H2,1H3
InChIKeyPMDIJVOLKMSBAG-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine
CID 64984556
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
CID 107308654
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(3-chloro-2-fluorophenyl)-N-ethylethanamine
CID 102857602
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethylpentan-1-amine
CID 64984207
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 65095919
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 64984307
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 65164820
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxy-N-methylethanamine
CID 79575110
N-[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 64984365
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-difluorophenyl)-N-methylethanamine
CID 64984397
3-(2-bromophenyl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093309
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-ethoxyethyl]hydrazine
CID 105224705

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine (CID 64984067) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine is CCNC(Cc1ccccc1Br)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine?
The InChIKey is PMDIJVOLKMSBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN/c1-2-20-18(12-14-8-4-6-10-17(14)19)16-11-13-7-3-5-9-15(13)16/h3-10,16,18,20H,2,11-12H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine has a molecular weight of 330.27 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine is sourced from PubChem (CID 64984067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).