2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine

C15H15ClN4 — CID 23404703

IUPAC2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine
SMILESC[C@H](N=[N+]=[N-])[C@@H](Cc1ccc(Cl)cn1)c1ccccc1
InChIInChI=1S/C15H15ClN4/c1-11(19-20-17)15(12-5-3-2-4-6-12)9-14-8-7-13(16)10-18-14/h2-8,10-11,15H,9H2,1H3/t11-,15+/m0/s1
InChIKeyNHLUVKGIUFIRAY-XHDPSFHLSA-N
MW286.77 g/mol
LogP4.76
Rot. Bonds5

About 2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine

2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine (PubChem CID 23404703) has the molecular formula C15H15ClN4 and a molecular weight of 286.77 g/mol. Its IUPAC name is 2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine.

Molecular Properties

Compound Name2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine
PubChem CID23404703
Molecular FormulaC15H15ClN4
Molecular Weight286.77 g/mol
Exact Mass286.10
IUPAC Name2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine
SMILESC[C@H](N=[N+]=[N-])[C@@H](Cc1ccc(Cl)cn1)c1ccccc1
InChIInChI=1S/C15H15ClN4/c1-11(19-20-17)15(12-5-3-2-4-6-12)9-14-8-7-13(16)10-18-14/h2-8,10-11,15H,9H2,1H3/t11-,15+/m0/s1
InChIKeyNHLUVKGIUFIRAY-XHDPSFHLSA-N
XLogP4.76
TPSA61.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.77
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine?
The IUPAC name of 2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine (CID 23404703) is 2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine.
What is the SMILES notation for 2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine?
The canonical SMILES for 2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine is C[C@H](N=[N+]=[N-])[C@@H](Cc1ccc(Cl)cn1)c1ccccc1.
What is the InChIKey of 2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine?
The InChIKey is NHLUVKGIUFIRAY-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H15ClN4/c1-11(19-20-17)15(12-5-3-2-4-6-12)9-14-8-7-13(16)10-18-14/h2-8,10-11,15H,9H2,1H3/t11-,15+/m0/s1.
What are the key properties of 2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine?
2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine has a molecular weight of 286.77 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-azido-2-phenylbutyl]-5-chloropyridine is sourced from PubChem (CID 23404703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).