N-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine

C15H15NO2 — CID 88805787

IUPACN-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine
SMILESCCCON(c1ccccc1)c1cccc2c1O2
InChIInChI=1S/C15H15NO2/c1-2-11-17-16(12-7-4-3-5-8-12)13-9-6-10-14-15(13)18-14/h3-10H,2,11H2,1H3
InChIKeyXWIPYZICMKJIKE-UHFFFAOYSA-N
MW241.29 g/mol
LogP4.27
Rot. Bonds5

About N-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine

N-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine (PubChem CID 88805787) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is N-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine.

Molecular Properties

Compound NameN-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine
PubChem CID88805787
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC NameN-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine
SMILESCCCON(c1ccccc1)c1cccc2c1O2
InChIInChI=1S/C15H15NO2/c1-2-11-17-16(12-7-4-3-5-8-12)13-9-6-10-14-15(13)18-14/h3-10H,2,11H2,1H3
InChIKeyXWIPYZICMKJIKE-UHFFFAOYSA-N
XLogP4.27
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 166986582
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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine?
The IUPAC name of N-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine (CID 88805787) is N-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine.
What is the SMILES notation for N-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine?
The canonical SMILES for N-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine is CCCON(c1ccccc1)c1cccc2c1O2.
What is the InChIKey of N-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine?
The InChIKey is XWIPYZICMKJIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-2-11-17-16(12-7-4-3-5-8-12)13-9-6-10-14-15(13)18-14/h3-10H,2,11H2,1H3.
What are the key properties of N-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine?
N-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine has a molecular weight of 241.29 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine is sourced from PubChem (CID 88805787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).