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

• ChemBase ID: 127843
• Molecular Formular: C12H18IN
• Molecular Mass: 303.18249
• Monoisotopic Mass: 303.04839758
• SMILES: CC(C)NC(C)Cc1ccc(cc1)I
• Canonical SMILES: CC(Cc1ccc(cc1)I)NC(C)C
• InChI: InChI=1S/C12H18IN/c1-9(2)14-10(3)8-11-4-6-12(13)7-5-11/h4-7,9-10,14H,8H2,1-3H3
• InChIKey: ISEHJSHTIVKELA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(4-iodophenyl)propan-2-yl](propan-2-yl)amine
• IUPAC Traditional name: iofetamine
• Synonyms: Iofetamine (123I)

Database IDs

• CAS Number: 75917-92-9
• PubChem SID: 162222161
• PubChem CID: 3729; 156375
• ATC CODE: V09AB01
• CHEMBL: 1201308
• Chemspider ID: 137706
• Wikipedia Title: Iofetamine_(123I)

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

Pharmacology Properties

• Protein Bound: <10%
• Legal Status: Rx-only