2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane

C16H23N — CID 123282139

IUPAC2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane
SMILESC=C=CCC=CC1CC2NC1CC2C=CCC
InChIInChI=1S/C16H23N/c1-3-5-7-8-10-14-12-15-13(9-6-4-2)11-16(14)17-15/h5-6,8-10,13-17H,1,4,7,11-12H2,2H3
InChIKeyWSFXUBANNQNGPO-UHFFFAOYSA-N
MW229.37 g/mol
LogP3.61
Rot. Bonds5

About 2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane

2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane (PubChem CID 123282139) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane
PubChem CID123282139
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane
SMILESC=C=CCC=CC1CC2NC1CC2C=CCC
InChIInChI=1S/C16H23N/c1-3-5-7-8-10-14-12-15-13(9-6-4-2)11-16(14)17-15/h5-6,8-10,13-17H,1,4,7,11-12H2,2H3
InChIKeyWSFXUBANNQNGPO-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
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 2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane?
The IUPAC name of 2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane (CID 123282139) is 2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane?
The canonical SMILES for 2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane is C=C=CCC=CC1CC2NC1CC2C=CCC.
What is the InChIKey of 2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane?
The InChIKey is WSFXUBANNQNGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N/c1-3-5-7-8-10-14-12-15-13(9-6-4-2)11-16(14)17-15/h5-6,8-10,13-17H,1,4,7,11-12H2,2H3.
What are the key properties of 2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane?
2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane has a molecular weight of 229.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enyl-5-hexa-1,4,5-trienyl-7-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 123282139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).