4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane

C15H32N2 — CID 83146574

IUPAC4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane
SMILESCCC1CCN(CC(C)C(C)(C)C)CCCN1
InChIInChI=1S/C15H32N2/c1-6-14-8-11-17(10-7-9-16-14)12-13(2)15(3,4)5/h13-14,16H,6-12H2,1-5H3
InChIKeyCIIOVRAUJOLENE-UHFFFAOYSA-N
MW240.43 g/mol
LogP3.13
Rot. Bonds3

About 4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane

4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane (PubChem CID 83146574) has the molecular formula C15H32N2 and a molecular weight of 240.43 g/mol. Its IUPAC name is 4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane.

Molecular Properties

Compound Name4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane
PubChem CID83146574
Molecular FormulaC15H32N2
Molecular Weight240.43 g/mol
Exact Mass240.26
IUPAC Name4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane
SMILESCCC1CCN(CC(C)C(C)(C)C)CCCN1
InChIInChI=1S/C15H32N2/c1-6-14-8-11-17(10-7-9-16-14)12-13(2)15(3,4)5/h13-14,16H,6-12H2,1-5H3
InChIKeyCIIOVRAUJOLENE-UHFFFAOYSA-N
XLogP3.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane?
The IUPAC name of 4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane (CID 83146574) is 4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane.
What is the SMILES notation for 4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane?
The canonical SMILES for 4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane is CCC1CCN(CC(C)C(C)(C)C)CCCN1.
What is the InChIKey of 4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane?
The InChIKey is CIIOVRAUJOLENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N2/c1-6-14-8-11-17(10-7-9-16-14)12-13(2)15(3,4)5/h13-14,16H,6-12H2,1-5H3.
What are the key properties of 4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane?
4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane has a molecular weight of 240.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(2,3,3-trimethylbutyl)-1,5-diazocane is sourced from PubChem (CID 83146574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).