3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol

C21H21N3O2 — CID 23646972

IUPAC3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol
SMILESN[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1cccc(O)c1
InChIInChI=1S/C21H21N3O2/c22-19(10-17-2-1-3-20(25)11-17)15-26-21-12-18(13-24-14-21)5-4-16-6-8-23-9-7-16/h1-9,11-14,19,25H,10,15,22H2/b5-4+/t19-/m0/s1
InChIKeyUWJCJSXOLBVAPX-PXPVJAHISA-N
MW347.42 g/mol
LogP3.30
Rot. Bonds7

About 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol

3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol (PubChem CID 23646972) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol
PubChem CID23646972
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol
SMILESN[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1cccc(O)c1
InChIInChI=1S/C21H21N3O2/c22-19(10-17-2-1-3-20(25)11-17)15-26-21-12-18(13-24-14-21)5-4-16-6-8-23-9-7-16/h1-9,11-14,19,25H,10,15,22H2/b5-4+/t19-/m0/s1
InChIKeyUWJCJSXOLBVAPX-PXPVJAHISA-N
XLogP3.30
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol?
The IUPAC name of 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol (CID 23646972) is 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol.
What is the SMILES notation for 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol?
The canonical SMILES for 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol is N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1cccc(O)c1.
What is the InChIKey of 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol?
The InChIKey is UWJCJSXOLBVAPX-PXPVJAHISA-N. The full InChI is InChI=1S/C21H21N3O2/c22-19(10-17-2-1-3-20(25)11-17)15-26-21-12-18(13-24-14-21)5-4-16-6-8-23-9-7-16/h1-9,11-14,19,25H,10,15,22H2/b5-4+/t19-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol?
3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol has a molecular weight of 347.42 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propyl]phenol is sourced from PubChem (CID 23646972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).