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

• ChemBase ID: 45257
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: c1(c(OCC)cccc1)C(N)C.Cl
• Canonical SMILES: CCOc1ccccc1C(N)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-3-12-10-7-5-4-6-9(10)8(2)11;/h4-8H,3,11H2,1-2H3;1H
• InChIKey: PLFPIKQCOGMNFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2-ethoxyphenyl)ethanamine hydrochloride
• Synonyms: [1-(2-Ethoxyphenyl)ethyl]amine hydrochloride

Database IDs

• MDL Number: MFCD10703565
• PubChem SID: 162050020
• PubChem CID: 25049759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2326905
• LogD (pH = 7.4): -0.061731625
• Log P: 1.714726
• Molar Refractivity: 50.162 cm^3
• Polarizability: 19.91253 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false