4-[4-(2-aminoethyl)-2-iodophenoxy]phenol

• ChemBase ID: 125388
• Molecular Formular: C14H14INO2
• Molecular Mass: 355.17093
• Monoisotopic Mass: 355.00692669
• SMILES: Ic1cc(ccc1Oc1ccc(O)cc1)CCN
• Canonical SMILES: NCCc1ccc(c(c1)I)Oc1ccc(cc1)O
• InChI: InChI=1S/C14H14INO2/c15-13-9-10(7-8-16)1-6-14(13)18-12-4-2-11(17)3-5-12/h1-6,9,17H,7-8,16H2
• InChIKey: XIINYOJWNGOUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-aminoethyl)-2-iodophenoxy]phenol
• IUPAC Traditional name: 3-iodothyronamine
• Synonyms: T₁AM; 3-Iodothyronamine

Database IDs

• CAS Number: 712349-95-6
• PubChem SID: 162219738
• PubChem CID: 9950514
• Chemspider ID: 8126125
• Wikipedia Title: 3-Iodothyronamine

CALCULATED PROPERTIES

• Acid pKa: 9.432176
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.50669235
• LogD (pH = 7.4): 1.254463
• Log P: 2.8774073
• Molar Refractivity: 80.8706 cm^3
• Polarizability: 31.441578 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true