2-(2-ethoxyphenyl)ethan-1-amine

• ChemBase ID: 8308
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1cc(c(cc1)OCC)CCN
• Canonical SMILES: NCCc1ccccc1OCC
• InChI: InChI=1S/C10H15NO/c1-2-12-10-6-4-3-5-9(10)7-8-11/h3-6H,2,7-8,11H2,1H3
• InChIKey: VDSGSZWDSYFYCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(2-ethoxyphenyl)ethanamine
• Synonyms: 2-Ethoxyphenethylamine

Database IDs

• CAS Number: 39590-27-7
• MDL Number: MFCD00060615
• PubChem SID: 160971615
• PubChem CID: 142362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4184483
• LogD (pH = 7.4): -0.6513471
• Log P: 1.5868121
• Molar Refractivity: 50.4982 cm^3
• Polarizability: 19.836987 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118°C/20mm
• Density: 1.01

Safety Information

• Storage Warning: IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 98%