2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine

C14H21NO5 — CID 2724797

IUPAC2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine
SMILESNc1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C14H21NO5/c15-12-1-2-13-14(11-12)20-10-8-18-6-4-16-3-5-17-7-9-19-13/h1-2,11H,3-10,15H2
InChIKeyCQNGAZMLFIMLQN-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.09
Rot. Bonds

About 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine

2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine (PubChem CID 2724797) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine.

Molecular Properties

Compound Name2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine
PubChem CID2724797
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine
SMILESNc1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C14H21NO5/c15-12-1-2-13-14(11-12)20-10-8-18-6-4-16-3-5-17-7-9-19-13/h1-2,11H,3-10,15H2
InChIKeyCQNGAZMLFIMLQN-UHFFFAOYSA-N
XLogP1.09
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine?
The IUPAC name of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine (CID 2724797) is 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine.
What is the SMILES notation for 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine?
The canonical SMILES for 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine is Nc1ccc2c(c1)OCCOCCOCCOCCO2.
What is the InChIKey of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine?
The InChIKey is CQNGAZMLFIMLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c15-12-1-2-13-14(11-12)20-10-8-18-6-4-16-3-5-17-7-9-19-13/h1-2,11H,3-10,15H2.
What are the key properties of 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine?
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine has a molecular weight of 283.32 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-amine is sourced from PubChem (CID 2724797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).