1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine

C17H25NO — CID 65164820

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
SMILESCCNC(CCC1CCCO1)C1Cc2ccccc21
InChIInChI=1S/C17H25NO/c1-2-18-17(10-9-14-7-5-11-19-14)16-12-13-6-3-4-8-15(13)16/h3-4,6,8,14,16-18H,2,5,7,9-12H2,1H3
InChIKeyYAFCTKLMXKLCJM-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.26
Rot. Bonds6

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine (PubChem CID 65164820) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
PubChem CID65164820
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
SMILESCCNC(CCC1CCCO1)C1Cc2ccccc21
InChIInChI=1S/C17H25NO/c1-2-18-17(10-9-14-7-5-11-19-14)16-12-13-6-3-4-8-15(13)16/h3-4,6,8,14,16-18H,2,5,7,9-12H2,1H3
InChIKeyYAFCTKLMXKLCJM-UHFFFAOYSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine with MolForge

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Related Compounds

1-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 105009645
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-2-(oxan-4-yl)ethanamine
CID 64984307
N-ethyl-1-(2-fluorophenyl)-3-(oxan-2-yl)propan-1-amine
CID 115827795
N-ethyl-1-(2-methoxyphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 65166709
1-(3,5-dimethylcyclohexyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 104988708
N-ethyl-1-(7-oxabicyclo[2.2.1]heptan-2-yl)-3-(oxolan-2-yl)propan-1-amine
CID 65164618
N-ethyl-1-(oxolan-2-yl)-5-phenylheptan-4-amine
CID 104992984
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-1-(oxan-2-yl)ethanamine
CID 105003539
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-bromophenyl)-N-ethylethanamine
CID 64984067
N-ethyl-1-(5-methyloxolan-2-yl)-3-(oxolan-2-yl)propan-1-amine
CID 104993666
1-(2,6-dimethylphenyl)-N-ethyl-4-(oxolan-2-yl)butan-2-amine
CID 105024443

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine (CID 65164820) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine is CCNC(CCC1CCCO1)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine?
The InChIKey is YAFCTKLMXKLCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-2-18-17(10-9-14-7-5-11-19-14)16-12-13-6-3-4-8-15(13)16/h3-4,6,8,14,16-18H,2,5,7,9-12H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine has a molecular weight of 259.39 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine is sourced from PubChem (CID 65164820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).