propyl[2-(2,4,6-trichlorophenoxy)ethyl]amine hydrochloride

• ChemBase ID: 68900
• Molecular Formular: C11H15Cl4NO
• Molecular Mass: 319.0549
• Monoisotopic Mass: 316.99077483
• SMILES: C(CC)NCCOc1c(cc(cc1Cl)Cl)Cl.Cl
• Canonical SMILES: CCCNCCOc1c(Cl)cc(cc1Cl)Cl.Cl
• InChI: InChI=1S/C11H14Cl3NO.ClH/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14;/h6-7,15H,2-5H2,1H3;1H
• InChIKey: QIAAOZDVLVWSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl[2-(2,4,6-trichlorophenoxy)ethyl]amine hydrochloride
• IUPAC Traditional name: propyl[2-(2,4,6-trichlorophenoxy)ethyl]amine hydrochloride
• Synonyms: N-(2-(2,4,6-Trichlorophenoxy)ethyl)-propan-1-amine hydrochloride; N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine hydrochloride

Database IDs

• CAS Number: 551952-55-7
• MDL Number: MFCD04125046
• PubChem SID: 162034630
• PubChem CID: 16413090

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9517501
• LogD (pH = 7.4): 1.936855
• Log P: 4.1426353
• Molar Refractivity: 68.9326 cm^3
• Polarizability: 27.438837 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%