(4-benzyl-3-methylmorpholin-3-yl)methanol

• ChemBase ID: 248808
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: N1(C(COCC1)(CO)C)Cc1ccccc1
• Canonical SMILES: OCC1(C)COCCN1Cc1ccccc1
• InChI: InChI=1S/C13H19NO2/c1-13(10-15)11-16-8-7-14(13)9-12-5-3-2-4-6-12/h2-6,15H,7-11H2,1H3
• InChIKey: WBPZLUWUMMIRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-benzyl-3-methylmorpholin-3-yl)methanol
• IUPAC Traditional name: (4-benzyl-3-methylmorpholin-3-yl)methanol
• Synonyms: (4-benzyl-3-methylmorpholin-3-yl)methanol

Database IDs

• PubChem SID: 164304718
• PubChem CID: 22342862

CALCULATED PROPERTIES

• Acid pKa: 14.706908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5286205
• LogD (pH = 7.4): 1.0555824
• Log P: 1.3463838
• Molar Refractivity: 64.2759 cm^3
• Polarizability: 25.326332 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%