2-amino-1-(3,4-dimethoxyphenyl)ethan-1-ol hydrochloride

• ChemBase ID: 277252
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: c1c(ccc(c1OC)OC)C(O)CN.Cl
• Canonical SMILES: NCC(c1ccc(c(c1)OC)OC)O.Cl
• InChI: InChI=1S/C10H15NO3.ClH/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2;/h3-5,8,12H,6,11H2,1-2H3;1H
• InChIKey: DZOXFFYCHQDIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3,4-dimethoxyphenyl)ethan-1-ol hydrochloride
• IUPAC Traditional name: dme (psychedelic) hydrochloride
• Synonyms: 2-amino-1-(3,4-dimethoxyphenyl)ethan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD00798887
• PubChem SID: 164333162
• PubChem CID: 12888909

CALCULATED PROPERTIES

• Acid pKa: 14.081219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.782844
• LogD (pH = 7.4): -1.5678308
• Log P: 0.15333678
• Molar Refractivity: 53.4203 cm^3
• Polarizability: 21.191084 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): -0.067

Product Information

• Purity: 95%