2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane

C16H27N — CID 142581446

IUPAC2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane
SMILESCC.CC1CCC2=C(C=CCC=C2)N(C)CC1
InChIInChI=1S/C14H21N.C2H6/c1-12-8-9-13-6-4-3-5-7-14(13)15(2)11-10-12;1-2/h4-7,12H,3,8-11H2,1-2H3;1-2H3
InChIKeyRKDDQFJDCQOXLX-UHFFFAOYSA-N
MW233.40 g/mol
LogP4.53
Rot. Bonds

About 2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane

2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane (PubChem CID 142581446) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane.

Molecular Properties

Compound Name2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane
PubChem CID142581446
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane
SMILESCC.CC1CCC2=C(C=CCC=C2)N(C)CC1
InChIInChI=1S/C14H21N.C2H6/c1-12-8-9-13-6-4-3-5-7-14(13)15(2)11-10-12;1-2/h4-7,12H,3,8-11H2,1-2H3;1-2H3
InChIKeyRKDDQFJDCQOXLX-UHFFFAOYSA-N
XLogP4.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane?
The IUPAC name of 2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane (CID 142581446) is 2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane.
What is the SMILES notation for 2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane?
The canonical SMILES for 2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane is CC.CC1CCC2=C(C=CCC=C2)N(C)CC1.
What is the InChIKey of 2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane?
The InChIKey is RKDDQFJDCQOXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.C2H6/c1-12-8-9-13-6-4-3-5-7-14(13)15(2)11-10-12;1-2/h4-7,12H,3,8-11H2,1-2H3;1-2H3.
What are the key properties of 2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane?
2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane has a molecular weight of 233.40 g/mol, XLogP of 4.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2-azabicyclo[6.5.0]trideca-1(8),9,12-triene;ethane is sourced from PubChem (CID 142581446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).