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

• ChemBase ID: 26801
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: c1(cc(OCC)ccc1)C(N)C
• Canonical SMILES: CCOc1cccc(c1)C(N)C
• InChI: InChI=1S/C10H15NO/c1-3-12-10-6-4-5-9(7-10)8(2)11/h4-8H,3,11H2,1-2H3
• InChIKey: YIPGPYIRKCOZJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 603945-50-2
• MDL Number: MFCD05215235
• PubChem SID: 160990108
• PubChem CID: 3253901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2866416
• LogD (pH = 7.4): -0.47382024
• Log P: 1.714726
• Molar Refractivity: 50.162 cm^3
• Polarizability: 19.912298 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.851

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%