1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine

C13H16N4 — CID 169462444

IUPAC1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine
SMILES[N-]=[N+]=NCC=Cc1cccc(N2CCCC2)c1
InChIInChI=1S/C13H16N4/c14-16-15-8-4-6-12-5-3-7-13(11-12)17-9-1-2-10-17/h3-7,11H,1-2,8-10H2
InChIKeyCAWHSWUSLLPHEM-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.61
Rot. Bonds4

About 1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine

1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine (PubChem CID 169462444) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine
PubChem CID169462444
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine
SMILES[N-]=[N+]=NCC=Cc1cccc(N2CCCC2)c1
InChIInChI=1S/C13H16N4/c14-16-15-8-4-6-12-5-3-7-13(11-12)17-9-1-2-10-17/h3-7,11H,1-2,8-10H2
InChIKeyCAWHSWUSLLPHEM-UHFFFAOYSA-N
XLogP3.61
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.61
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 1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine?
The IUPAC name of 1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine (CID 169462444) is 1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine?
The canonical SMILES for 1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine is [N-]=[N+]=NCC=Cc1cccc(N2CCCC2)c1.
What is the InChIKey of 1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine?
The InChIKey is CAWHSWUSLLPHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c14-16-15-8-4-6-12-5-3-7-13(11-12)17-9-1-2-10-17/h3-7,11H,1-2,8-10H2.
What are the key properties of 1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine?
1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine has a molecular weight of 228.30 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-azidoprop-1-enyl)phenyl]pyrrolidine is sourced from PubChem (CID 169462444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).