3-(propoxymethyl)azetidine

• ChemBase ID: 50393
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: N1CC(C1)COCCC
• Canonical SMILES: CCCOCC1CNC1
• InChI: InChI=1S/C7H15NO/c1-2-3-9-6-7-4-8-5-7/h7-8H,2-6H2,1H3
• InChIKey: RNCYANINLVXQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propoxymethyl)azetidine
• IUPAC Traditional name: 3-(propoxymethyl)azetidine
• Synonyms: 3-(Propoxymethyl)azetidine

Database IDs

• MDL Number: MFCD13562973
• PubChem SID: 162055156
• PubChem CID: 53409365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7091925
• LogD (pH = 7.4): -2.2356412
• Log P: 0.5217373
• Molar Refractivity: 37.5979 cm^3
• Polarizability: 15.112169 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false