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

C18H19Cl2N — CID 107308654

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
SMILESCCNC(Cc1cccc(Cl)c1Cl)C1Cc2ccccc21
InChIInChI=1S/C18H19Cl2N/c1-2-21-17(11-13-7-5-9-16(19)18(13)20)15-10-12-6-3-4-8-14(12)15/h3-9,15,17,21H,2,10-11H2,1H3
InChIKeyNSCWAPGXNGYLKA-UHFFFAOYSA-N
MW320.26 g/mol
LogP4.85
Rot. Bonds5

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine (PubChem CID 107308654) has the molecular formula C18H19Cl2N and a molecular weight of 320.26 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
PubChem CID107308654
Molecular FormulaC18H19Cl2N
Molecular Weight320.26 g/mol
Exact Mass319.09
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
SMILESCCNC(Cc1cccc(Cl)c1Cl)C1Cc2ccccc21
InChIInChI=1S/C18H19Cl2N/c1-2-21-17(11-13-7-5-9-16(19)18(13)20)15-10-12-6-3-4-8-14(12)15/h3-9,15,17,21H,2,10-11H2,1H3
InChIKeyNSCWAPGXNGYLKA-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 54.85
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-(3-chloro-2-fluorophenyl)-N-ethylethanamine
CID 102857602
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine
CID 64984067
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)-2-(2-bromo-4-fluorophenyl)-N-ethylethanamine
CID 64984556
2-(2,3-dichlorophenyl)-N-ethyl-1-(oxan-4-yl)ethanamine
CID 107308697
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
CID 107308876
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dichlorophenyl)-N-ethylethanamine
CID 105003608
1-(2-bicyclo[2.2.1]heptanyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine
CID 107309017
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)-2-(3-chlorophenyl)-N-methylethanamine
CID 64984199
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 64984307
2-(2,3-dichlorophenyl)-N-ethyl-1-(3-ethylcyclohexyl)ethanamine
CID 107308723

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine (CID 107308654) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine is CCNC(Cc1cccc(Cl)c1Cl)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine?
The InChIKey is NSCWAPGXNGYLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N/c1-2-21-17(11-13-7-5-9-16(19)18(13)20)15-10-12-6-3-4-8-14(12)15/h3-9,15,17,21H,2,10-11H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2,3-dichlorophenyl)-N-ethylethanamine has a molecular weight of 320.26 g/mol, XLogP of 4.85, 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-(2,3-dichlorophenyl)-N-ethylethanamine is sourced from PubChem (CID 107308654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).