4-(aminomethyl)-2,6-dimethoxyphenol

• ChemBase ID: 264797
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: c1(c(cc(cc1OC)CN)OC)O
• Canonical SMILES: COc1cc(CN)cc(c1O)OC
• InChI: InChI=1S/C9H13NO3/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,11H,5,10H2,1-2H3
• InChIKey: CGJYLAHPPGNUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-(aminomethyl)-2,6-dimethoxyphenol
• Synonyms: 4-(aminomethyl)-2,6-dimethoxyphenol

Database IDs

• MDL Number: MFCD07786640
• PubChem SID: 164320707
• PubChem CID: 13780487

CALCULATED PROPERTIES

• Acid pKa: 8.942349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4802644
• LogD (pH = 7.4): -1.374469
• Log P: -0.16057092
• Molar Refractivity: 49.4387 cm^3
• Polarizability: 19.342485 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.059

Product Information

• Purity: 95%