{3-[4-(2-butoxyethyl)phenoxy]-2-hydroxypropyl}(propan-2-yl)amine

• ChemBase ID: 166092
• Molecular Formular: C18H31NO3
• Molecular Mass: 309.44364
• Monoisotopic Mass: 309.23039386
• SMILES: c1cc(ccc1CCOCCCC)OCC(CNC(C)C)O
• Canonical SMILES: CCCCOCCc1ccc(cc1)OCC(CNC(C)C)O
• InChI: InChI=1S/C18H31NO3/c1-4-5-11-21-12-10-16-6-8-18(9-7-16)22-14-17(20)13-19-15(2)3/h6-9,15,17,19-20H,4-5,10-14H2,1-3H3
• InChIKey: MKCUROGLDRTSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[4-(2-butoxyethyl)phenoxy]-2-hydroxypropyl}(propan-2-yl)amine
• IUPAC Traditional name: {3-[4-(2-butoxyethyl)phenoxy]-2-hydroxypropyl}(isopropyl)amine
• Synonyms: (2RS)-1-[4-(2-Butoxyethyl)phenoxy]-3-[(1-methylethyl)amino]propan-2-ol Hydrochloride; O-Des(cyclopropylmethyl)-O-butyl Betaxolol Hydrochloride

Database IDs

• PubChem SID: 162260225
• PubChem CID: 71315559

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.85731745
• Log P: 3.0825562
• Molar Refractivity: 90.5712 cm^3
• Polarizability: 35.86403 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 14.087972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11067561

DETAILS

Toronto Research Chemicals - D288625

Betaxolol (B328000) impurity.