3-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenol

• ChemBase ID: 128292
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: OC(c1cc(O)ccc1)CNC(C)C
• Canonical SMILES: CC(NCC(c1cccc(c1)O)O)C
• InChI: InChI=1S/C11H17NO2/c1-8(2)12-7-11(14)9-4-3-5-10(13)6-9/h3-6,8,11-14H,7H2,1-2H3
• InChIKey: LVISWIXSNZQRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}phenol
• IUPAC Traditional name: metaterol
• Synonyms: Isofenefrine; Isopropylnoradrianol; Metaterol

Database IDs

• CAS Number: 3571-71-9
• PubChem SID: 162222600
• PubChem CID: 19136
• Chemspider ID: 18056
• Unique Ingredient Identifier: KBU4V9QUHY
• Wikipedia Title: Metaterol

CALCULATED PROPERTIES

• Acid pKa: 9.050862
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8012524
• LogD (pH = 7.4): -0.7087469
• Log P: 0.5694101
• Molar Refractivity: 56.4168 cm^3
• Polarizability: 22.279184 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true