2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine

C17H25NO — CID 105003539

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine
SMILESCCNC(CC1Cc2ccccc21)C1CCCCO1
InChIInChI=1S/C17H25NO/c1-2-18-16(17-9-5-6-10-19-17)12-14-11-13-7-3-4-8-15(13)14/h3-4,7-8,14,16-18H,2,5-6,9-12H2,1H3
InChIKeyTXKUQBFTHCOHOL-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.26
Rot. Bonds5

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine (PubChem CID 105003539) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine
PubChem CID105003539
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine
SMILESCCNC(CC1Cc2ccccc21)C1CCCCO1
InChIInChI=1S/C17H25NO/c1-2-18-16(17-9-5-6-10-19-17)12-14-11-13-7-3-4-8-15(13)14/h3-4,7-8,14,16-18H,2,5-6,9-12H2,1H3
InChIKeyTXKUQBFTHCOHOL-UHFFFAOYSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-1-(oxolan-2-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 65328404
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)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 66418997
N-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2-methylcyclopentyl)ethyl]propan-1-amine
CID 107189739
N-ethyl-1-(oxan-3-yl)-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 65332252
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(1-ethylcyclopentyl)ethanamine
CID 105003535
2-(4-tert-butylphenyl)-N-ethyl-1-(oxan-2-yl)ethanamine
CID 115842866
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 64984307
[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-cyclobutylethyl]hydrazine
CID 105224519
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
CID 79197333
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(thian-4-yl)propan-2-amine
CID 105162885
1-cyclohexyl-2-(3,4-dihydro-2H-chromen-4-yl)-N-ethylethanamine
CID 104770185

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine (CID 105003539) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine is CCNC(CC1Cc2ccccc21)C1CCCCO1.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine?
The InChIKey is TXKUQBFTHCOHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-2-18-16(17-9-5-6-10-19-17)12-14-11-13-7-3-4-8-15(13)14/h3-4,7-8,14,16-18H,2,5-6,9-12H2,1H3.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine has a molecular weight of 259.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine is sourced from PubChem (CID 105003539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).