3-(naphthalen-1-ylmethoxy)azetidine hydrochloride

• ChemBase ID: 285196
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: N1CC(OCc2c3c(ccc2)cccc3)C1.Cl
• Canonical SMILES: N1CC(C1)OCc1cccc2c1cccc2.Cl
• InChI: InChI=1S/C14H15NO.ClH/c1-2-7-14-11(4-1)5-3-6-12(14)10-16-13-8-15-9-13;/h1-7,13,15H,8-10H2;1H
• InChIKey: KNWHTFLJVUPYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-ylmethoxy)azetidine hydrochloride
• IUPAC Traditional name: 3-(naphthalen-1-ylmethoxy)azetidine hydrochloride
• Synonyms: 3-(naphthalen-1-ylmethoxy)azetidine hydrochloride

Database IDs

• MDL Number: MFCD20731214
• PubChem SID: 180670727
• PubChem CID: 56828107

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5922996
• LogD (pH = 7.4): 0.9806753
• Log P: 2.362338
• Molar Refractivity: 64.5009 cm^3
• Polarizability: 26.779835 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.926

Product Information

• Purity: 95%