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

• ChemBase ID: 8399
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: c1(cc(c(c(c1)OC)O)OC)CCN.Cl
• Canonical SMILES: NCCc1cc(OC)c(c(c1)OC)O.Cl
• InChI: InChI=1S/C10H15NO3.ClH/c1-13-8-5-7(3-4-11)6-9(14-2)10(8)12;/h5-6,12H,3-4,11H2,1-2H3;1H
• InChIKey: TTZCOFGHDPRVFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-2,6-dimethoxyphenol hydrochloride
• IUPAC Traditional name: 4-(2-aminoethyl)-2,6-dimethoxyphenol hydrochloride
• Synonyms: 3,5-Dimethoxy-4-hydroxyphenethylamine hydrochloride

Database IDs

• CAS Number: 2176-14-9
• MDL Number: MFCD03410251
• PubChem SID: 160971706
• PubChem CID: 2758420

CALCULATED PROPERTIES

• Acid pKa: 9.365899
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2355862
• LogD (pH = 7.4): -1.4594252
• Log P: 0.120147064
• Molar Refractivity: 54.1937 cm^3
• Polarizability: 21.106703 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-262°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false