2,6-dimethyl-4-(morpholin-4-ylmethyl)phenol

• ChemBase ID: 243962
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(c(cc(cc1C)CN1CCOCC1)C)O
• Canonical SMILES: Cc1cc(CN2CCOCC2)cc(c1O)C
• InChI: InChI=1S/C13H19NO2/c1-10-7-12(8-11(2)13(10)15)9-14-3-5-16-6-4-14/h7-8,15H,3-6,9H2,1-2H3
• InChIKey: RHTPQLQOEZCYEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-4-(morpholin-4-ylmethyl)phenol
• IUPAC Traditional name: 2,6-dimethyl-4-(morpholin-4-ylmethyl)phenol
• Synonyms: 2,6-dimethyl-4-(morpholin-4-ylmethyl)phenol

Database IDs

• CAS Number: 21894-01-9
• MDL Number: MFCD06357131
• PubChem SID: 164299872
• PubChem CID: 2502720

CALCULATED PROPERTIES

• Acid pKa: 10.2095585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0667621
• LogD (pH = 7.4): 2.3139765
• Log P: 2.4194195
• Molar Refractivity: 65.7385 cm^3
• Polarizability: 25.155956 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%