1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane

C16H24N2 — CID 66408448

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane
SMILESCC1CNCCCN(CC2Cc3ccccc32)C1
InChIInChI=1S/C16H24N2/c1-13-10-17-7-4-8-18(11-13)12-15-9-14-5-2-3-6-16(14)15/h2-3,5-6,13,15,17H,4,7-12H2,1H3
InChIKeyIMOYSHVCPIEHMZ-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.26
Rot. Bonds2

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane (PubChem CID 66408448) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane
PubChem CID66408448
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane
SMILESCC1CNCCCN(CC2Cc3ccccc32)C1
InChIInChI=1S/C16H24N2/c1-13-10-17-7-4-8-18(11-13)12-15-9-14-5-2-3-6-16(14)15/h2-3,5-6,13,15,17H,4,7-12H2,1H3
InChIKeyIMOYSHVCPIEHMZ-UHFFFAOYSA-N
XLogP2.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane (CID 66408448) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane is CC1CNCCCN(CC2Cc3ccccc32)C1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane?
The InChIKey is IMOYSHVCPIEHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-13-10-17-7-4-8-18(11-13)12-15-9-14-5-2-3-6-16(14)15/h2-3,5-6,13,15,17H,4,7-12H2,1H3.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-methyl-1,5-diazocane has a molecular weight of 244.38 g/mol, XLogP of 2.26, 2 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-trienylmethyl)-3-methyl-1,5-diazocane is sourced from PubChem (CID 66408448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).