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

• ChemBase ID: 129900
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: O(c1ccc(cc1)CCN)c1ccc(O)cc1
• Canonical SMILES: NCCc1ccc(cc1)Oc1ccc(cc1)O
• InChI: InChI=1S/C14H15NO2/c15-10-9-11-1-5-13(6-2-11)17-14-7-3-12(16)4-8-14/h1-8,16H,9-10,15H2
• InChIKey: OVUVNKDANCKDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-aminoethyl)phenoxy]phenol
• IUPAC Traditional name: thyronamine
• Synonyms: Thyronamine

Database IDs

• CAS Number: 500-78-7
• PubChem SID: 162224186
• PubChem CID: 3083601
• CHEMBL: 201896
• Chemspider ID: 2340781
• MeSH Name: thyronamine
• Wikipedia Title: Thyronamine

CALCULATED PROPERTIES

• Acid pKa: 9.447244
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.42329165
• LogD (pH = 7.4): 0.31077096
• Log P: 1.950092
• Molar Refractivity: 67.5081 cm^3
• Polarizability: 26.400696 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true