2-(3-ethoxyphenyl)ethan-1-amine

• ChemBase ID: 8305
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1cc(cc(c1)OCC)CCN
• Canonical SMILES: NCCc1cccc(c1)OCC
• InChI: InChI=1S/C10H15NO/c1-2-12-10-5-3-4-9(8-10)6-7-11/h3-5,8H,2,6-7,11H2,1H3
• InChIKey: PBWUNLYMHNSAPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-ethoxyphenyl)ethanamine
• Synonyms: 2-(3-ethoxyphenyl)ethan-1-amine; 3-Ethoxyphenethylamine

Database IDs

• CAS Number: 76935-76-7
• MDL Number: MFCD01310819
• PubChem SID: 160971612
• PubChem CID: 2758765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4216726
• LogD (pH = 7.4): -0.6968845
• Log P: 1.5868121
• Molar Refractivity: 50.4982 cm^3
• Polarizability: 19.836073 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93°C/5mm
• Density: 1.01
• Hydrophobicity(logP): 1.881

Safety Information

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

Product Information

• Purity: 95%; 98%