2-[(diethylamino)methyl]-4-methoxyphenol

• ChemBase ID: 236362
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(ccc(c1)OC)O)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(OC)ccc1O)CC
• InChI: InChI=1S/C12H19NO2/c1-4-13(5-2)9-10-8-11(15-3)6-7-12(10)14/h6-8,14H,4-5,9H2,1-3H3
• InChIKey: LHWYIGTXOZCFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(diethylamino)methyl]-4-methoxyphenol
• IUPAC Traditional name: 2-[(diethylamino)methyl]-4-methoxyphenol
• Synonyms: 2-[(diethylamino)methyl]-4-methoxyphenol

Database IDs

• CAS Number: 23562-78-9
• MDL Number: MFCD06360133
• PubChem SID: 164292272
• PubChem CID: 226890

CALCULATED PROPERTIES

• Acid pKa: 8.660651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1798815
• LogD (pH = 7.4): 0.18663085
• Log P: 1.2615589
• Molar Refractivity: 62.542 cm^3
• Polarizability: 24.181114 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.416

Product Information

• Purity: 95%