2-[(4-chlorophenyl)methoxy]ethan-1-amine hydrochloride

• ChemBase ID: 243013
• Molecular Formular: C9H13Cl2NO
• Molecular Mass: 222.11162
• Monoisotopic Mass: 221.0374194
• SMILES: c1(Cl)ccc(cc1)COCCN.Cl
• Canonical SMILES: NCCOCc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C9H12ClNO.ClH/c10-9-3-1-8(2-4-9)7-12-6-5-11;/h1-4H,5-7,11H2;1H
• InChIKey: CCTDYSFKNOAFEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)methoxy]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[(4-chlorophenyl)methoxy]ethanamine hydrochloride
• Synonyms: 2-[(4-chlorophenyl)methoxy]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD03195962
• PubChem SID: 164298923
• PubChem CID: 17385239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.326972
• LogD (pH = 7.4): -0.35093212
• Log P: 1.6560835
• Molar Refractivity: 50.3797 cm^3
• Polarizability: 19.92586 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 1.919

Product Information

• Purity: 95%