4-(aminomethyl)-2,6-dimethoxyphenol hydrochloride

• ChemBase ID: 76432
• Molecular Formular: C9H14ClNO3
• Molecular Mass: 219.66536
• Monoisotopic Mass: 219.06622099
• SMILES: NCc1cc(c(c(c1)OC)O)OC.Cl
• Canonical SMILES: COc1cc(CN)cc(c1O)OC.Cl
• InChI: InChI=1S/C9H13NO3.ClH/c1-12-7-3-6(5-10)4-8(13-2)9(7)11;/h3-4,11H,5,10H2,1-2H3;1H
• InChIKey: BCVZHOXCSLFFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-2,6-dimethoxyphenol hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-2,6-dimethoxyphenol hydrochloride
• Synonyms: 3,5-Dimethoxy-4-hydroxybenzylamine hydrochloride; (3,5-Dimethoxy-4-hydroxyphenyl)methylamine hydrochloride; 4-(Aminomethyl)-2,6-dimethoxyphenol hydrochloride

Database IDs

• MDL Number: MFCD06796304
• PubChem SID: 162041337
• PubChem CID: 44118729

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: 209 - 211°C
• Hydrophobicity(logP): -0.036

Product Information

• Purity: 95%