tert-butyl[3-(2,3-dimethylphenoxy)-2-hydroxypropyl]amine

• ChemBase ID: 130211
• Molecular Formular: C15H25NO2
• Molecular Mass: 251.3645
• Monoisotopic Mass: 251.18852905
• SMILES: O(c1cccc(c1C)C)CC(O)CNC(C)(C)C
• Canonical SMILES: OC(COc1cccc(c1C)C)CNC(C)(C)C
• InChI: InChI=1S/C15H25NO2/c1-11-7-6-8-14(12(11)2)18-10-13(17)9-16-15(3,4)5/h6-8,13,16-17H,9-10H2,1-5H3
• InChIKey: RKUQLAPSGZJLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[3-(2,3-dimethylphenoxy)-2-hydroxypropyl]amine
• IUPAC Traditional name: xibenolol
• Synonyms: Xibenolol

Database IDs

• CAS Number: 81584-06-7
• PubChem SID: 162224491
• PubChem CID: 146256
• Chemspider ID: 129009
• Unique Ingredient Identifier: 0871JY946G
• Wikipedia Title: Xibenolol

CALCULATED PROPERTIES

• Acid pKa: 14.087582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30062073
• LogD (pH = 7.4): 0.59326273
• Log P: 2.9016385
• Molar Refractivity: 75.0961 cm^3
• Polarizability: 29.579126 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true