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

C19H22ClN — CID 105003365

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1cc(C)cc(Cl)c1
InChIInChI=1S/C19H22ClN/c1-3-21-19(16-8-13(2)9-17(20)11-16)12-15-10-14-6-4-5-7-18(14)15/h4-9,11,15,19,21H,3,10,12H2,1-2H3
InChIKeyKUEKIHYGWLVEGE-UHFFFAOYSA-N
MW299.85 g/mol
LogP5.03
Rot. Bonds5

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine (PubChem CID 105003365) has the molecular formula C19H22ClN and a molecular weight of 299.85 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine
PubChem CID105003365
Molecular FormulaC19H22ClN
Molecular Weight299.85 g/mol
Exact Mass299.14
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine
SMILESCCNC(CC1Cc2ccccc21)c1cc(C)cc(Cl)c1
InChIInChI=1S/C19H22ClN/c1-3-21-19(16-8-13(2)9-17(20)11-16)12-15-10-14-6-4-5-7-18(14)15/h4-9,11,15,19,21H,3,10,12H2,1-2H3
InChIKeyKUEKIHYGWLVEGE-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.85
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

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)-1-(4-chloro-3-fluorophenyl)-N-ethylethanamine
CID 107994032
[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
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-(2,3-dichlorophenyl)-N-ethylethanamine
CID 105003608
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-bromo-2-chlorophenyl)-N-ethylethanamine
CID 105003586
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,5-dimethylpyrazol-3-yl)-N-ethylethanamine
CID 105162731
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)-N-ethyl-1-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 105162753
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-phenylethanamine
CID 66419580

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine (CID 105003365) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine is CCNC(CC1Cc2ccccc21)c1cc(C)cc(Cl)c1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine?
The InChIKey is KUEKIHYGWLVEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN/c1-3-21-19(16-8-13(2)9-17(20)11-16)12-15-10-14-6-4-5-7-18(14)15/h4-9,11,15,19,21H,3,10,12H2,1-2H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3-chloro-5-methylphenyl)-N-ethylethanamine has a molecular weight of 299.85 g/mol, XLogP of 5.03, 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-chloro-5-methylphenyl)-N-ethylethanamine is sourced from PubChem (CID 105003365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).