2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine

C26H36N2O3 — CID 57048401

IUPAC2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine
SMILESNCCc1cccc(C2CCCOC2OC2OCCCC2c2cccc(CCN)c2)c1
InChIInChI=1S/C26H36N2O3/c27-13-11-19-5-1-7-21(17-19)23-9-3-15-29-25(23)31-26-24(10-4-16-30-26)22-8-2-6-20(18-22)12-14-28/h1-2,5-8,17-18,23-26H,3-4,9-16,27-28H2
InChIKeyXMRFNCWLBUMLFV-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.85
Rot. Bonds8

About 2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine

2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine (PubChem CID 57048401) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine
PubChem CID57048401
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine
SMILESNCCc1cccc(C2CCCOC2OC2OCCCC2c2cccc(CCN)c2)c1
InChIInChI=1S/C26H36N2O3/c27-13-11-19-5-1-7-21(17-19)23-9-3-15-29-25(23)31-26-24(10-4-16-30-26)22-8-2-6-20(18-22)12-14-28/h1-2,5-8,17-18,23-26H,3-4,9-16,27-28H2
InChIKeyXMRFNCWLBUMLFV-UHFFFAOYSA-N
XLogP3.85
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine?
The IUPAC name of 2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine (CID 57048401) is 2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine?
The canonical SMILES for 2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine is NCCc1cccc(C2CCCOC2OC2OCCCC2c2cccc(CCN)c2)c1.
What is the InChIKey of 2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine?
The InChIKey is XMRFNCWLBUMLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c27-13-11-19-5-1-7-21(17-19)23-9-3-15-29-25(23)31-26-24(10-4-16-30-26)22-8-2-6-20(18-22)12-14-28/h1-2,5-8,17-18,23-26H,3-4,9-16,27-28H2.
What are the key properties of 2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine?
2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine has a molecular weight of 424.59 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[3-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-3-yl]phenyl]ethanamine is sourced from PubChem (CID 57048401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).