1-(1-amino-3-phenoxypropyl)-4-chlorobenzene hydrochloride

• ChemBase ID: 269516
• Molecular Formular: C15H17Cl2NO
• Molecular Mass: 298.20758
• Monoisotopic Mass: 297.06871953
• SMILES: c1(ccc(cc1)Cl)C(N)CCOc1ccccc1.Cl
• Canonical SMILES: Clc1ccc(cc1)C(CCOc1ccccc1)N.Cl
• InChI: InChI=1S/C15H16ClNO.ClH/c16-13-8-6-12(7-9-13)15(17)10-11-18-14-4-2-1-3-5-14;/h1-9,15H,10-11,17H2;1H
• InChIKey: SWDNAORLVLUNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-amino-3-phenoxypropyl)-4-chlorobenzene hydrochloride
• IUPAC Traditional name: 1-(1-amino-3-phenoxypropyl)-4-chlorobenzene hydrochloride
• Synonyms: 1-(1-amino-3-phenoxypropyl)-4-chlorobenzene hydrochloride

Database IDs

• MDL Number: MFCD17167138
• PubChem SID: 164325426
• PubChem CID: 50988649

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48481005
• LogD (pH = 7.4): 1.4682416
• Log P: 3.4668353
• Molar Refractivity: 74.424 cm^3
• Polarizability: 29.514688 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.875

Product Information

• Purity: 95%