(2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine

C21H21N3O — CID 20744808

IUPAC(2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1ccccc1
InChIInChI=1S/C21H21N3O/c22-20(12-18-4-2-1-3-5-18)16-25-21-13-19(14-24-15-21)7-6-17-8-10-23-11-9-17/h1-11,13-15,20H,12,16,22H2/b7-6+/t20-/m0/s1
InChIKeyUMULGPSQNQMYNC-YJJPMGAVSA-N
MW331.42 g/mol
LogP3.60
Rot. Bonds7

About (2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine

(2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine (PubChem CID 20744808) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
PubChem CID20744808
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESN[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1ccccc1
InChIInChI=1S/C21H21N3O/c22-20(12-18-4-2-1-3-5-18)16-25-21-13-19(14-24-15-21)7-6-17-8-10-23-11-9-17/h1-11,13-15,20H,12,16,22H2/b7-6+/t20-/m0/s1
InChIKeyUMULGPSQNQMYNC-YJJPMGAVSA-N
XLogP3.60
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine (CID 20744808) is (2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine is N[C@H](COc1cncc(/C=C/c2ccncc2)c1)Cc1ccccc1.
What is the InChIKey of (2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is UMULGPSQNQMYNC-YJJPMGAVSA-N. The full InChI is InChI=1S/C21H21N3O/c22-20(12-18-4-2-1-3-5-18)16-25-21-13-19(14-24-15-21)7-6-17-8-10-23-11-9-17/h1-11,13-15,20H,12,16,22H2/b7-6+/t20-/m0/s1.
What are the key properties of (2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 331.42 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-phenyl-3-[[5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 20744808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).