[1-(3-fluoro-4-methoxyphenyl)ethyl](2-methoxyethyl)amine hydrochloride

• ChemBase ID: 55260
• Molecular Formular: C12H19ClFNO2
• Molecular Mass: 263.7361632
• Monoisotopic Mass: 263.10883475
• SMILES: c1(cc(ccc1OC)C(NCCOC)C)F.Cl
• Canonical SMILES: COCCNC(c1ccc(c(c1)F)OC)C.Cl
• InChI: InChI=1S/C12H18FNO2.ClH/c1-9(14-6-7-15-2)10-4-5-12(16-3)11(13)8-10;/h4-5,8-9,14H,6-7H2,1-3H3;1H
• InChIKey: QVOZRGATVCZWHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-fluoro-4-methoxyphenyl)ethyl](2-methoxyethyl)amine hydrochloride
• IUPAC Traditional name: [1-(3-fluoro-4-methoxyphenyl)ethyl](2-methoxyethyl)amine hydrochloride
• Synonyms: [1-(3-Fluoro-4-methoxyphenyl)ethyl]-(2-methoxyethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD13857465
• PubChem SID: 162060023
• PubChem CID: 56773524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1025465
• LogD (pH = 7.4): 0.43463856
• Log P: 1.8862249
• Molar Refractivity: 61.4479 cm^3
• Polarizability: 23.932022 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false