3-[(4-methoxyphenyl)methyl]azetidine hydrochloride

• ChemBase ID: 254878
• Molecular Formular: C11H16ClNO
• Molecular Mass: 213.70384
• Monoisotopic Mass: 213.09204182
• SMILES: N1CC(Cc2ccc(cc2)OC)C1.Cl
• Canonical SMILES: COc1ccc(cc1)CC1CNC1.Cl
• InChI: InChI=1S/C11H15NO.ClH/c1-13-11-4-2-9(3-5-11)6-10-7-12-8-10;/h2-5,10,12H,6-8H2,1H3;1H
• InChIKey: IUXGKFOYBCIVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxyphenyl)methyl]azetidine hydrochloride
• IUPAC Traditional name: 3-[(4-methoxyphenyl)methyl]azetidine hydrochloride
• Synonyms: 3-(4-methoxybenzyl)azetidine hydrochloride

Database IDs

• MDL Number: MFCD09863413
• PubChem SID: 164310788
• PubChem CID: 43810512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6368426
• LogD (pH = 7.4): -1.2034622
• Log P: 1.5955813
• Molar Refractivity: 53.1654 cm^3
• Polarizability: 20.944176 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.673

Product Information

• Purity: 95%