2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile

• ChemBase ID: 796361
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1(c(cccc1)OCC(CNC(C)(C)C)O)C#N
• Canonical SMILES: N#Cc1ccccc1OCC(CNC(C)(C)C)O
• InChI: InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3
• InChIKey: VCVQSRCYSKKPBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
• IUPAC Traditional name: bunitrolol
• Synonyms: 2-(3-(tert-ButylaMino)-2-hydroxypropoxy)benzonitrile

Database IDs

• CAS Number: 34915-68-9

CALCULATED PROPERTIES

• Acid pKa: 14.087515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4713674
• LogD (pH = 7.4): -0.57748365
• Log P: 1.7308921
• Molar Refractivity: 70.7353 cm^3
• Polarizability: 27.872114 Å^3
• Polar Surface Area: 65.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%