[1-(4-iodophenyl)propan-2-yl](propan-2-yl)amine hydrochloride

• ChemBase ID: 130718
• Molecular Formular: C12H19ClIN
• Molecular Mass: 339.64343
• Monoisotopic Mass: 339.02507529
• SMILES: CC(C)NC(C)Cc1ccc(cc1)I.Cl
• Canonical SMILES: CC(Cc1ccc(cc1)I)NC(C)C.Cl
• InChI: InChI=1S/C12H18IN.ClH/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11;/h4-7,9-10,14H,8H2,1-3H3;1H
• InChIKey: AFLDFEASYWNJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-iodophenyl)propan-2-yl](propan-2-yl)amine hydrochloride
• IUPAC Traditional name: iofetamine hydrochloride
• Synonyms: (±)-2-(N-Isopropyl)amino-4′-iodophenylpropane; Iofetamine hydrochloride; 碘非他胺 盐酸盐

Database IDs

• CAS Number: 95896-48-3
• MDL Number: MFCD00040805
• PubChem SID: 24277716; 162224996
• PubChem CID: 55305

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7077724
• LogD (pH = 7.4): 1.1694652
• Log P: 3.9391584
• Molar Refractivity: 71.0097 cm^3
• Polarizability: 27.80168 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard, for drug analysis