8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine

C13H20N2O — CID 10059327

IUPAC8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine
SMILESC#CCC(C)ON=C1CC2CCC(C1)N2C
InChIInChI=1S/C13H20N2O/c1-4-5-10(2)16-14-11-8-12-6-7-13(9-11)15(12)3/h1,10,12-13H,5-9H2,2-3H3
InChIKeyBFBGBOFYCVNXOQ-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.03
Rot. Bonds3

About 8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine

8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine (PubChem CID 10059327) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine.

Molecular Properties

Compound Name8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine
PubChem CID10059327
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine
SMILESC#CCC(C)ON=C1CC2CCC(C1)N2C
InChIInChI=1S/C13H20N2O/c1-4-5-10(2)16-14-11-8-12-6-7-13(9-11)15(12)3/h1,10,12-13H,5-9H2,2-3H3
InChIKeyBFBGBOFYCVNXOQ-UHFFFAOYSA-N
XLogP2.03
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine?
The IUPAC name of 8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine (CID 10059327) is 8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine.
What is the SMILES notation for 8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine?
The canonical SMILES for 8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine is C#CCC(C)ON=C1CC2CCC(C1)N2C.
What is the InChIKey of 8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine?
The InChIKey is BFBGBOFYCVNXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-4-5-10(2)16-14-11-8-12-6-7-13(9-11)15(12)3/h1,10,12-13H,5-9H2,2-3H3.
What are the key properties of 8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine?
8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine has a molecular weight of 220.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-pent-4-yn-2-yloxy-8-azabicyclo[3.2.1]octan-3-imine is sourced from PubChem (CID 10059327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).