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Azetidine

Athanor · official

C3H7N · 57.09 g/mol

Also called trimethylenimine

Rings
Open in Athanor
The structure of Azetidine
Drawn from its SMILES with RDKit
FlammableCorrosiveDangerHighly Flammable liquid and vapor · Causes severe skin burns and eye damage

Names and identifiers

IUPAC name
azetidine
Synonyms
trimethylenimine, Azacyclobutane, Trimethylenimine
+ 36 more

1,3-Propylenimine, 37S883XDWR, DTXSID8060117, CHEBI:30968, RefChem:560501, DTXCID7040813, 207-963-8, Trimethylene imine, MFCD00005165, Azetidine, L-, Acetidine, Trimethyleneimine, Azete, tetrahydro-, Azetidine, 98%, AI3-61395, AKOS000121515, CM42900000, EN300-21102, Q425376, Azetidin, UNII-37S883XDWR, EINECS 207-963-8, SCHEMBL4083, SCHEMBL12502, SCHEMBL61422, SCHEMBL77749, SCHEMBL237047, SCHEMBL477195, SCHEMBL7464182, CHEMBL2171713, NIOSH/CM4290000, SCHEMBL10340203, SCHEMBL14604118, EBC-48193, FA34786, SB52174

Molecular formula
C3H7N
Empirical formula
C3H7N
Molecular weight
57.09 g/mol
Exact mass
57.05785
CAS number
503-29-7
PubChem CID
10422
Canonical SMILES
C1CNC1
Isomeric SMILES
C1CNC1
InChI
InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2
InChIKey
HONIICLYMWZJFZ-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
4
Rings
1
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
1
H-bond donors
1
H-bond acceptors
1
Rotatable bonds
0
TPSA (Ų)
12
Formal charge
0
XLogP3
-0.1 PubChem
Complexity
17 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C63.11%
  • H12.36%
  • N24.53%

Isotope pattern

100%57.0583.7%58.061

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-0.02 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.18 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
1.73 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 57.1
  • log P ≤ 5 (Crippen): -0.02
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 1

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 42 company reports to ECHA. Source [1].

  • Flammable
  • Corrosive
  • H225Highly Flammable liquid and vapor
  • H314Causes severe skin burns and eye damage

Precautionary statements: P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, P501

Safety data sheets on the supplier’s page: Angene Chemical, Chem-Space.com Database, Thermo Fisher Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.