{3-[bis(2,6-dimethylphenyl)methoxy]-2-hydroxypropyl}(propan-2-yl)amine

• ChemBase ID: 130212
• Molecular Formular: C23H33NO2
• Molecular Mass: 355.51362
• Monoisotopic Mass: 355.2511293
• SMILES: O(CC(O)CNC(C)C)C(c1c(cccc1C)C)c1c(cccc1C)C
• Canonical SMILES: OC(CNC(C)C)COC(c1c(C)cccc1C)c1c(C)cccc1C
• InChI: InChI=1S/C23H33NO2/c1-15(2)24-13-20(25)14-26-23(21-16(3)9-7-10-17(21)4)22-18(5)11-8-12-19(22)6/h7-12,15,20,23-25H,13-14H2,1-6H3
• InChIKey: NCDUZGLNHCZFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[bis(2,6-dimethylphenyl)methoxy]-2-hydroxypropyl}(propan-2-yl)amine
• IUPAC Traditional name: xipranolol
• Synonyms: Xipranolol

Database IDs

• CAS Number: 19179-78-3
• PubChem SID: 162224492
• PubChem CID: 65692
• Chemspider ID: 59120
• Unique Ingredient Identifier: ZJI41P5WMH
• Wikipedia Title: Xipranolol

CALCULATED PROPERTIES

• Acid pKa: 14.104888
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.254933
• LogD (pH = 7.4): 3.0641973
• Log P: 5.465593
• Molar Refractivity: 109.927 cm^3
• Polarizability: 42.73987 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false