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

• ChemBase ID: 127176
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: O(c1ccc(cc1OC)C(O)CN)C
• Canonical SMILES: NCC(c1ccc(c(c1)OC)OC)O
• InChI: InChI=1S/C10H15NO3/c1-13-9-4-3-7(8(12)6-11)5-10(9)14-2/h3-5,8,12H,6,11H2,1-2H3
• InChIKey: WIUFFBGZBFVVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3,4-dimethoxyphenyl)ethan-1-ol
• IUPAC Traditional name: dme (psychedelic)
• Synonyms: 3,4-Dimethoxy-beta-hydroxyphenethylamine; 3,4-Dimethoxy-1-ethyl-(beta-hydroxy)amine; DME (psychedelic)

Database IDs

• CAS Number: 6924-15-8
• PubChem SID: 162221498
• PubChem CID: 3863978
• Chemspider ID: 3088871
• Wikipedia Title: DME_(psychedelic)

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