1-(4-iodophenyl)propan-2-amine

• ChemBase ID: 128821
• Molecular Formular: C9H12IN
• Molecular Mass: 261.10275
• Monoisotopic Mass: 261.00144739
• SMILES: CC(Cc1ccc(cc1)I)N
• Canonical SMILES: CC(Cc1ccc(cc1)I)N
• InChI: InChI=1S/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3
• InChIKey: VZPKOWYCGWOYRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-iodophenyl)propan-2-amine
• IUPAC Traditional name: para-iodoamphetamine
• Synonyms: Para-Iodoamphetamine

Database IDs

• CAS Number: 21894-72-4
• PubChem SID: 162223125
• PubChem CID: 123870
• Wikipedia Title: Para-Iodoamphetamine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2856158
• LogD (pH = 7.4): 0.26281875
• Log P: 2.733195
• Molar Refractivity: 57.0677 cm^3
• Polarizability: 22.331947 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true