2-(2-chlorophenyl)-2-methoxyethan-1-amine hydrochloride

• ChemBase ID: 239261
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: c1(c(Cl)cccc1)C(OC)CN.Cl
• Canonical SMILES: COC(c1ccccc1Cl)CN.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c1-12-9(6-11)7-4-2-3-5-8(7)10;/h2-5,9H,6,11H2,1H3;1H
• InChIKey: BTIWEWKMSPLSMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-2-methoxyethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(2-chlorophenyl)-2-methoxyethanamine hydrochloride
• Synonyms: 2-(2-chlorophenyl)-2-methoxyethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22378711
• PubChem SID: 164295171
• PubChem CID: 71756375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1750939
• LogD (pH = 7.4): 0.17300017
• Log P: 1.7158505
• Molar Refractivity: 50.0499 cm^3
• Polarizability: 19.931791 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 1.839

Product Information

• Purity: 95%