3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene

C13H21N — CID 174321483

IUPAC3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene
SMILESCC(C)C1NCC2C3C=CC(CC3)C21
InChIInChI=1S/C13H21N/c1-8(2)13-12-10-5-3-9(4-6-10)11(12)7-14-13/h3,5,8-14H,4,6-7H2,1-2H3
InChIKeyXKCYYOGCJNOSLM-UHFFFAOYSA-N
MW191.32 g/mol
LogP2.44
Rot. Bonds1

About 3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene

3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene (PubChem CID 174321483) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene.

Molecular Properties

Compound Name3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene
PubChem CID174321483
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene
SMILESCC(C)C1NCC2C3C=CC(CC3)C21
InChIInChI=1S/C13H21N/c1-8(2)13-12-10-5-3-9(4-6-10)11(12)7-14-13/h3,5,8-14H,4,6-7H2,1-2H3
InChIKeyXKCYYOGCJNOSLM-UHFFFAOYSA-N
XLogP2.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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12,13,30,31-tetraethyl-39,40,43,46-tetrazatridecacyclo[32.2.2.26,9.216,19.224,27.13,32.14,11.114,21.122,29.02,33.05,10.015,20.023,28]octatetraconta-7,17,25,35-tetraene
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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene?
The IUPAC name of 3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene (CID 174321483) is 3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene.
What is the SMILES notation for 3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene?
The canonical SMILES for 3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene is CC(C)C1NCC2C3C=CC(CC3)C21.
What is the InChIKey of 3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene?
The InChIKey is XKCYYOGCJNOSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-8(2)13-12-10-5-3-9(4-6-10)11(12)7-14-13/h3,5,8-14H,4,6-7H2,1-2H3.
What are the key properties of 3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene?
3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene has a molecular weight of 191.32 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene is sourced from PubChem (CID 174321483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).