2-[(diethylamino)methyl]-3,6-dimethylphenol

• ChemBase ID: 110468
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: CCN(CC)Cc1c(C)ccc(C)c1O
• Canonical SMILES: CCN(Cc1c(C)ccc(c1O)C)CC
• InChI: InChI=1S/C13H21NO/c1-5-14(6-2)9-12-10(3)7-8-11(4)13(12)15/h7-8,15H,5-6,9H2,1-4H3
• InChIKey: HMLGJNITDIMQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diethylamino)methyl]-3,6-dimethylphenol
• IUPAC Traditional name: 2-[(diethylamino)methyl]-3,6-dimethylphenol
• Synonyms: 2-(N,N-DIETHYLAMINOMETHYL)-3,6-DIMETHYLPHENOL

Database IDs

• CAS Number: 6630-03-1
• PubChem SID: 162095810
• PubChem CID: 246662

CALCULATED PROPERTIES

• Acid pKa: 8.775352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.070573136
• LogD (pH = 7.4): 1.06164
• Log P: 2.2320848
• Molar Refractivity: 66.1612 cm^3
• Polarizability: 25.218384 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215145

MP Biomedicals Rare Chemical collection