2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine

C14H17BN2O — CID 134812691

IUPAC2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine
SMILESNCCOB(C1=CCC2NC2=C1)c1ccccc1
InChIInChI=1S/C14H17BN2O/c16-8-9-18-15(11-4-2-1-3-5-11)12-6-7-13-14(10-12)17-13/h1-6,10,13,17H,7-9,16H2
InChIKeyJRGZXGIZPPLYPQ-UHFFFAOYSA-N
MW240.12 g/mol
LogP0.59
Rot. Bonds5

About 2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine

2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine (PubChem CID 134812691) has the molecular formula C14H17BN2O and a molecular weight of 240.12 g/mol. Its IUPAC name is 2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine.

Molecular Properties

Compound Name2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine
PubChem CID134812691
Molecular FormulaC14H17BN2O
Molecular Weight240.12 g/mol
Exact Mass240.14
IUPAC Name2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine
SMILESNCCOB(C1=CCC2NC2=C1)c1ccccc1
InChIInChI=1S/C14H17BN2O/c16-8-9-18-15(11-4-2-1-3-5-11)12-6-7-13-14(10-12)17-13/h1-6,10,13,17H,7-9,16H2
InChIKeyJRGZXGIZPPLYPQ-UHFFFAOYSA-N
XLogP0.59
TPSA57.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.12
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine?
The IUPAC name of 2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine (CID 134812691) is 2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine.
What is the SMILES notation for 2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine?
The canonical SMILES for 2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine is NCCOB(C1=CCC2NC2=C1)c1ccccc1.
What is the InChIKey of 2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine?
The InChIKey is JRGZXGIZPPLYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BN2O/c16-8-9-18-15(11-4-2-1-3-5-11)12-6-7-13-14(10-12)17-13/h1-6,10,13,17H,7-9,16H2.
What are the key properties of 2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine?
2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine has a molecular weight of 240.12 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-azabicyclo[4.1.0]hepta-1,3-dien-3-yl(phenyl)boranyl]oxyethanamine is sourced from PubChem (CID 134812691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).