8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene

C16H21N — CID 91319886

IUPAC8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene
SMILESCCC1=CC2CC=NC(C3CC3C)=C(C=C1)C2
InChIInChI=1S/C16H21N/c1-3-12-4-5-14-10-13(9-12)6-7-17-16(14)15-8-11(15)2/h4-5,7,9,11,13,15H,3,6,8,10H2,1-2H3
InChIKeyVLJZNNMTBCDJRE-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.28
Rot. Bonds2

About 8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene

8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene (PubChem CID 91319886) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene.

Molecular Properties

Compound Name8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene
PubChem CID91319886
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene
SMILESCCC1=CC2CC=NC(C3CC3C)=C(C=C1)C2
InChIInChI=1S/C16H21N/c1-3-12-4-5-14-10-13(9-12)6-7-17-16(14)15-8-11(15)2/h4-5,7,9,11,13,15H,3,6,8,10H2,1-2H3
InChIKeyVLJZNNMTBCDJRE-UHFFFAOYSA-N
XLogP4.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene?
The IUPAC name of 8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene (CID 91319886) is 8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene.
What is the SMILES notation for 8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene?
The canonical SMILES for 8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene is CCC1=CC2CC=NC(C3CC3C)=C(C=C1)C2.
What is the InChIKey of 8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene?
The InChIKey is VLJZNNMTBCDJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-3-12-4-5-14-10-13(9-12)6-7-17-16(14)15-8-11(15)2/h4-5,7,9,11,13,15H,3,6,8,10H2,1-2H3.
What are the key properties of 8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene?
8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene has a molecular weight of 227.35 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene is sourced from PubChem (CID 91319886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).