2-(4-ethoxy-3-methoxyphenyl)ethan-1-amine

• ChemBase ID: 7361
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1c(c(cc(c1)CCN)OC)OCC
• Canonical SMILES: NCCc1ccc(c(c1)OC)OCC
• InChI: InChI=1S/C11H17NO2/c1-3-14-10-5-4-9(6-7-12)8-11(10)13-2/h4-5,8H,3,6-7,12H2,1-2H3
• InChIKey: AFMUTJRFLRYILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxy-3-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-ethoxy-3-methoxyphenyl)ethanamine
• Synonyms: 3-Methoxy-4-ethoxyphenethylamine; 4-Ethoxy-3-methoxyphenethylamine

Database IDs

• CAS Number: 36377-59-0
• MDL Number: MFCD00079756
• PubChem SID: 160970668
• PubChem CID: 142076
• Chemspider ID: 125332
• Wikipedia Title: 3-Methoxy-4-ethoxyphenethylamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5809014
• LogD (pH = 7.4): -0.878275
• Log P: 1.4291409
• Molar Refractivity: 56.9614 cm^3
• Polarizability: 22.336891 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113°C/1mm
• Density: 1.04

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 99%