N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine

C15H19NO4 — CID 88652048

IUPACN,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine
SMILESCCCOc1ccc(N(CC2CO2)CC2CO2)c2c1O2
InChIInChI=1S/C15H19NO4/c1-2-5-17-13-4-3-12(14-15(13)20-14)16(6-10-8-18-10)7-11-9-19-11/h3-4,10-11H,2,5-9H2,1H3
InChIKeyWBNNGJHBCFLDLX-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.19
Rot. Bonds8

About N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine

N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine (PubChem CID 88652048) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine.

Molecular Properties

Compound NameN,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine
PubChem CID88652048
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC NameN,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine
SMILESCCCOc1ccc(N(CC2CO2)CC2CO2)c2c1O2
InChIInChI=1S/C15H19NO4/c1-2-5-17-13-4-3-12(14-15(13)20-14)16(6-10-8-18-10)7-11-9-19-11/h3-4,10-11H,2,5-9H2,1H3
InChIKeyWBNNGJHBCFLDLX-UHFFFAOYSA-N
XLogP2.19
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine?
The IUPAC name of N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine (CID 88652048) is N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine.
What is the SMILES notation for N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine?
The canonical SMILES for N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine is CCCOc1ccc(N(CC2CO2)CC2CO2)c2c1O2.
What is the InChIKey of N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine?
The InChIKey is WBNNGJHBCFLDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-5-17-13-4-3-12(14-15(13)20-14)16(6-10-8-18-10)7-11-9-19-11/h3-4,10-11H,2,5-9H2,1H3.
What are the key properties of N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine?
N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine has a molecular weight of 277.32 g/mol, XLogP of 2.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine is sourced from PubChem (CID 88652048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).