3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene

C13H23N — CID 135167461

IUPAC3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene
SMILESCC(C)N1C2C=CC(C2)C1C(C)(C)C
InChIInChI=1S/C13H23N/c1-9(2)14-11-7-6-10(8-11)12(14)13(3,4)5/h6-7,9-12H,8H2,1-5H3
InChIKeyFPAKFBDWGRTWQY-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.07
Rot. Bonds1

About 3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene

3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene (PubChem CID 135167461) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene
PubChem CID135167461
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene
SMILESCC(C)N1C2C=CC(C2)C1C(C)(C)C
InChIInChI=1S/C13H23N/c1-9(2)14-11-7-6-10(8-11)12(14)13(3,4)5/h6-7,9-12H,8H2,1-5H3
InChIKeyFPAKFBDWGRTWQY-UHFFFAOYSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene (CID 135167461) is 3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene is CC(C)N1C2C=CC(C2)C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene?
The InChIKey is FPAKFBDWGRTWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-9(2)14-11-7-6-10(8-11)12(14)13(3,4)5/h6-7,9-12H,8H2,1-5H3.
What are the key properties of 3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene?
3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene has a molecular weight of 193.33 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-propan-2-yl-2-azabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 135167461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).