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

Name: 8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₂₁N — CID 91319886

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene
PubChem CID	91319886
Molecular Formula	C₁₆H₂₁N
Molecular Weight	227.35 g/mol
Exact Mass	227.17
IUPAC Name	8-ethyl-2-(2-methylcyclopropyl)-3-azabicyclo[4.4.1]undeca-1,3,7,9-tetraene
SMILES	CCC1=CC2CC=NC(C3CC3C)=C(C=C1)C2
InChI	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
InChIKey	VLJZNNMTBCDJRE-UHFFFAOYSA-N
XLogP	4.28
TPSA	12.36 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	2
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	227.35
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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).

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Sources

PubChem CID 91319886 — identifiers, structure, computed properties (public domain)

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