(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine

C15H16ClN3O — CID 10062782

IUPAC(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESC[C@H](N)COc1cnc(Cl)c(/C=C/c2ccncc2)c1
InChIInChI=1S/C15H16ClN3O/c1-11(17)10-20-14-8-13(15(16)19-9-14)3-2-12-4-6-18-7-5-12/h2-9,11H,10,17H2,1H3/b3-2+/t11-/m0/s1
InChIKeyOHPRWVPOPFGLJG-VUDBWIFFSA-N
MW289.77 g/mol
LogP3.03
Rot. Bonds5

About (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine

(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine (PubChem CID 10062782) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
PubChem CID10062782
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine
SMILESC[C@H](N)COc1cnc(Cl)c(/C=C/c2ccncc2)c1
InChIInChI=1S/C15H16ClN3O/c1-11(17)10-20-14-8-13(15(16)19-9-14)3-2-12-4-6-18-7-5-12/h2-9,11H,10,17H2,1H3/b3-2+/t11-/m0/s1
InChIKeyOHPRWVPOPFGLJG-VUDBWIFFSA-N
XLogP3.03
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The IUPAC name of (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine (CID 10062782) is (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine is C[C@H](N)COc1cnc(Cl)c(/C=C/c2ccncc2)c1.
What is the InChIKey of (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
The InChIKey is OHPRWVPOPFGLJG-VUDBWIFFSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-11(17)10-20-14-8-13(15(16)19-9-14)3-2-12-4-6-18-7-5-12/h2-9,11H,10,17H2,1H3/b3-2+/t11-/m0/s1.
What are the key properties of (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine?
(2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine has a molecular weight of 289.77 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 10062782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).