2-(5-chloro-2-methoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 273724
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: c1(c(ccc(c1)Cl)OC)CCN.Cl
• Canonical SMILES: COc1ccc(cc1CCN)Cl.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c1-12-9-3-2-8(10)6-7(9)4-5-11;/h2-3,6H,4-5,11H2,1H3;1H
• InChIKey: SMAHWYZVLIKBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-methoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-chloro-2-methoxyphenyl)ethanamine hydrochloride
• Synonyms: 2-(5-chloro-2-methoxyphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD18785547
• PubChem SID: 164329634
• PubChem CID: 54592915

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1694326
• LogD (pH = 7.4): -0.38078037
• Log P: 1.8340489
• Molar Refractivity: 50.5544 cm^3
• Polarizability: 19.833406 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.205

Product Information

• Purity: 95%