(4-{2-[(4-chlorophenyl)sulfanyl]ethoxy}phenyl)methanamine hydrochloride

• ChemBase ID: 269684
• Molecular Formular: C15H17Cl2NOS
• Molecular Mass: 330.27258
• Monoisotopic Mass: 329.04079053
• SMILES: c1(SCCOc2ccc(cc2)CN)ccc(Cl)cc1.Cl
• Canonical SMILES: NCc1ccc(cc1)OCCSc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C15H16ClNOS.ClH/c16-13-3-7-15(8-4-13)19-10-9-18-14-5-1-12(11-17)2-6-14;/h1-8H,9-11,17H2;1H
• InChIKey: PKTKXABCNSVUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{2-[(4-chlorophenyl)sulfanyl]ethoxy}phenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-{2-[(4-chlorophenyl)sulfanyl]ethoxy}phenyl)methanamine hydrochloride
• Synonyms: (4-{2-[(4-chlorophenyl)sulfanyl]ethoxy}phenyl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD17167144
• PubChem SID: 164325594
• PubChem CID: 50988708

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.727422
• LogD (pH = 7.4): 1.6640499
• Log P: 3.7156403
• Molar Refractivity: 82.8505 cm^3
• Polarizability: 32.552814 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.189

Product Information

• Purity: 95%