1-(3,4,5-trimethoxyphenyl)ethan-1-amine

• ChemBase ID: 18869
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: c1(c(cc(cc1OC)C(N)C)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(N)C
• InChI: InChI=1S/C11H17NO3/c1-7(12)8-5-9(13-2)11(15-4)10(6-8)14-3/h5-7H,12H2,1-4H3
• InChIKey: WYQUYSRUIVFEII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 1-(3,4,5-trimethoxyphenyl)ethanamine
• Synonyms: 1-(3,4,5-Trimethoxy-phenyl)-ethylamine; 1-(3,4,5-Trimethoxyphenyl)ethylamine; 1-(3,4,5-trimethoxyphenyl)ethanamine

Database IDs

• CAS Number: 121082-99-3
• MDL Number: MFCD02656660
• PubChem SID: 160982176
• PubChem CID: 2771848

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.953329
• LogD (pH = 7.4): -1.0841844
• Log P: 1.0425755
• Molar Refractivity: 58.3398 cm^3
• Polarizability: 23.089262 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.639

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%