2-amino-1-(3,5-dimethoxyphenyl)ethan-1-ol

• ChemBase ID: 76387
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: NCC(c1cc(cc(c1)OC)OC)O
• Canonical SMILES: NCC(c1cc(OC)cc(c1)OC)O
• InChI: InChI=1S/C10H15NO3/c1-13-8-3-7(10(12)6-11)4-9(5-8)14-2/h3-5,10,12H,6,11H2,1-2H3
• InChIKey: UOBUBYADHSKKDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3,5-dimethoxyphenyl)ethan-1-ol
• IUPAC Traditional name: 2-amino-1-(3,5-dimethoxyphenyl)ethanol
• Synonyms: 2-amino-1-(3,5-dimethoxyphenyl)ethan-1-ol; 2-hydroxy-2-(3,5-dimethoxyphenyl)ethylamine

Database IDs

• MDL Number: MFCD03840178
• PubChem SID: 162041292
• PubChem CID: 3872112

CALCULATED PROPERTIES

• Acid pKa: 14.012466
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7726986
• LogD (pH = 7.4): -1.5224503
• Log P: 0.15333678
• Molar Refractivity: 53.4203 cm^3
• Polarizability: 21.18963 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.283

Product Information

• Purity: 95%