1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine

C17H23N — CID 113383497

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine
SMILESNC(CC1Cc2ccccc21)C1CC2CCC1C2
InChIInChI=1S/C17H23N/c18-17(16-8-11-5-6-13(16)7-11)10-14-9-12-3-1-2-4-15(12)14/h1-4,11,13-14,16-17H,5-10,18H2
InChIKeyPTNONZWSSDGGHX-UHFFFAOYSA-N
MW241.38 g/mol
LogP3.48
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine

1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine (PubChem CID 113383497) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine
PubChem CID113383497
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine
SMILESNC(CC1Cc2ccccc21)C1CC2CCC1C2
InChIInChI=1S/C17H23N/c18-17(16-8-11-5-6-13(16)7-11)10-14-9-12-3-1-2-4-15(12)14/h1-4,11,13-14,16-17H,5-10,18H2
InChIKeyPTNONZWSSDGGHX-UHFFFAOYSA-N
XLogP3.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine (CID 113383497) is 1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine is NC(CC1Cc2ccccc21)C1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine?
The InChIKey is PTNONZWSSDGGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N/c18-17(16-8-11-5-6-13(16)7-11)10-14-9-12-3-1-2-4-15(12)14/h1-4,11,13-14,16-17H,5-10,18H2.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine?
1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine has a molecular weight of 241.38 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)ethanamine is sourced from PubChem (CID 113383497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).