ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane

C14H23N — CID 176937738

IUPACethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane
SMILESC=C/C=C(\C=C)N1C2CCCC1C2.CC
InChIInChI=1S/C12H17N.C2H6/c1-3-6-10(4-2)13-11-7-5-8-12(13)9-11;1-2/h3-4,6,11-12H,1-2,5,7-9H2;1-2H3/b10-6+;
InChIKeyXRZQYAPZBILDDH-AAGWESIMSA-N
MW205.34 g/mol
LogP3.90
Rot. Bonds3

About ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane

ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane (PubChem CID 176937738) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Nameethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane
PubChem CID176937738
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Nameethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane
SMILESC=C/C=C(\C=C)N1C2CCCC1C2.CC
InChIInChI=1S/C12H17N.C2H6/c1-3-6-10(4-2)13-11-7-5-8-12(13)9-11;1-2/h3-4,6,11-12H,1-2,5,7-9H2;1-2H3/b10-6+;
InChIKeyXRZQYAPZBILDDH-AAGWESIMSA-N
XLogP3.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane?
The IUPAC name of ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane (CID 176937738) is ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane is C=C/C=C(\C=C)N1C2CCCC1C2.CC.
What is the InChIKey of ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane?
The InChIKey is XRZQYAPZBILDDH-AAGWESIMSA-N. The full InChI is InChI=1S/C12H17N.C2H6/c1-3-6-10(4-2)13-11-7-5-8-12(13)9-11;1-2/h3-4,6,11-12H,1-2,5,7-9H2;1-2H3/b10-6+;.
What are the key properties of ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane?
ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane has a molecular weight of 205.34 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[(3E)-hexa-1,3,5-trien-3-yl]-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 176937738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).