2-[(dimethylamino)methyl]-6-methoxy-4-methylphenol

• ChemBase ID: 43051
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(c(c(cc(c1)C)OC)O)CN(C)C
• Canonical SMILES: COc1cc(C)cc(c1O)CN(C)C
• InChI: InChI=1S/C11H17NO2/c1-8-5-9(7-12(2)3)11(13)10(6-8)14-4/h5-6,13H,7H2,1-4H3
• InChIKey: IEPASJZYYJFCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-6-methoxy-4-methylphenol
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-6-methoxy-4-methylphenol
• Synonyms: 2-[(Dimethylamino)methyl]-6-methoxy-4-methylphenol; 2-[(Dimethylamino)methyl]-6-methoxy-4-methylbenzenol

Database IDs

• CAS Number: 123572-64-7
• MDL Number: MFCD08443958
• PubChem SID: 162047814
• PubChem CID: 18526078

CALCULATED PROPERTIES

• Acid pKa: 9.764195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2126207
• LogD (pH = 7.4): 0.39321673
• Log P: 1.5273455
• Molar Refractivity: 58.086 cm^3
• Polarizability: 22.261648 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106 °C @ 0.05 mBar; 106°C/0.04mm; 106°C/0.05mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%