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

C18H19Cl2N — CID 105003608

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H19Cl2N/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
InChIKeyUGUZGUSDNPONOB-UHFFFAOYSA-N
MW320.26 g/mol
LogP5.37
Rot. Bonds5

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine (PubChem CID 105003608) has the molecular formula C18H19Cl2N and a molecular weight of 320.26 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine
PubChem CID105003608
Molecular FormulaC18H19Cl2N
Molecular Weight320.26 g/mol
Exact Mass319.09
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1cccc(Cl)c1Cl
InChIInChI=1S/C18H19Cl2N/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
InChIKeyUGUZGUSDNPONOB-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.26
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine
CID 105003586
1-(2,3-dichlorophenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
CID 103546660
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)-1-(2-bromo-4-methylphenyl)-N-ethylethanamine
CID 105003481
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
N-[(2,3-dichlorophenyl)-(2,3-dihydro-1H-inden-2-yl)methyl]ethanamine
CID 65411327
1-(2,3-dichlorophenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 115846928
2-(2-chlorophenyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine
CID 63415143
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-bromo-6-fluorophenyl)-N-ethylethanamine
CID 114887289
1-(2,3-dichlorophenyl)-N-ethylbutan-1-amine
CID 62790364
1-(2,3-dichlorophenyl)-N-ethyl-3-methylbutan-1-amine
CID 63413278

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine (CID 105003608) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine is CCNC(CC1Cc2ccccc21)c1cccc(Cl)c1Cl.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine?
The InChIKey is UGUZGUSDNPONOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N/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-(2,3-dichlorophenyl)-N-ethylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine has a molecular weight of 320.26 g/mol, XLogP of 5.37, 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-(2,3-dichlorophenyl)-N-ethylethanamine is sourced from PubChem (CID 105003608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).