4-[(benzylamino)methyl]oxan-4-ol

• ChemBase ID: 239552
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C1(CCOCC1)(O)CNCc1ccccc1
• Canonical SMILES: OC1(CNCc2ccccc2)CCOCC1
• InChI: InChI=1S/C13H19NO2/c15-13(6-8-16-9-7-13)11-14-10-12-4-2-1-3-5-12/h1-5,14-15H,6-11H2
• InChIKey: WJKYWZFSPJMADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(benzylamino)methyl]oxan-4-ol
• IUPAC Traditional name: 4-[(benzylamino)methyl]oxan-4-ol
• Synonyms: 4-[(benzylamino)methyl]oxan-4-ol

Database IDs

• MDL Number: MFCD17219388
• PubChem SID: 164295462
• PubChem CID: 71695466

CALCULATED PROPERTIES

• Acid pKa: 14.271375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4524884
• LogD (pH = 7.4): -1.390683
• Log P: 0.72644746
• Molar Refractivity: 63.9634 cm^3
• Polarizability: 25.326366 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.54

Product Information

• Purity: 95%