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

C26H36N2O3 — CID 67826686

IUPAC2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine
SMILESNCCc1cccc(C2(OC3(c4cccc(CCN)c4)CCCCO3)CCCCO2)c1
InChIInChI=1S/C26H36N2O3/c27-15-11-21-7-5-9-23(19-21)25(13-1-3-17-29-25)31-26(14-2-4-18-30-26)24-10-6-8-22(20-24)12-16-28/h5-10,19-20H,1-4,11-18,27-28H2
InChIKeyDSZRTUNAVMEBPV-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.11
Rot. Bonds8

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

2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine (PubChem CID 67826686) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine
PubChem CID67826686
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine
SMILESNCCc1cccc(C2(OC3(c4cccc(CCN)c4)CCCCO3)CCCCO2)c1
InChIInChI=1S/C26H36N2O3/c27-15-11-21-7-5-9-23(19-21)25(13-1-3-17-29-25)31-26(14-2-4-18-30-26)24-10-6-8-22(20-24)12-16-28/h5-10,19-20H,1-4,11-18,27-28H2
InChIKeyDSZRTUNAVMEBPV-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine?
The IUPAC name of 2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine (CID 67826686) is 2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine?
The canonical SMILES for 2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine is NCCc1cccc(C2(OC3(c4cccc(CCN)c4)CCCCO3)CCCCO2)c1.
What is the InChIKey of 2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine?
The InChIKey is DSZRTUNAVMEBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c27-15-11-21-7-5-9-23(19-21)25(13-1-3-17-29-25)31-26(14-2-4-18-30-26)24-10-6-8-22(20-24)12-16-28/h5-10,19-20H,1-4,11-18,27-28H2.
What are the key properties of 2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine?
2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine has a molecular weight of 424.59 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[3-(2-aminoethyl)phenyl]oxan-2-yl]oxyoxan-2-yl]phenyl]ethanamine is sourced from PubChem (CID 67826686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).