2-(3-iodo-4-phenoxyphenyl)ethan-1-amine

• ChemBase ID: 128687
• Molecular Formular: C14H14INO
• Molecular Mass: 339.17153
• Monoisotopic Mass: 339.01201207
• SMILES: Ic1cc(CCN)ccc1Oc1ccccc1
• Canonical SMILES: NCCc1ccc(c(c1)I)Oc1ccccc1
• InChI: InChI=1S/C14H14INO/c15-13-10-11(8-9-16)6-7-14(13)17-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2
• InChIKey: GKFDZUBZKRFXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-iodo-4-phenoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-iodo-4-phenoxyphenyl)ethanamine
• Synonyms: O-Phenyl-3-iodotyramine

Database IDs

• PubChem SID: 162222993
• PubChem CID: 11501691
• Wikipedia Title: O-Phenyl-3-iodotyramine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.80728126
• LogD (pH = 7.4): 1.5159523
• Log P: 3.8169072
• Molar Refractivity: 78.8897 cm^3
• Polarizability: 30.782362 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true