1-amino-3-[2-(butan-2-yl)phenoxy]propan-2-ol

• ChemBase ID: 113519
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: c1(c(OCC(O)CN)cccc1)C(CC)C
• Canonical SMILES: CCC(c1ccccc1OCC(CN)O)C
• InChI: InChI=1S/C13H21NO2/c1-3-10(2)12-6-4-5-7-13(12)16-9-11(15)8-14/h4-7,10-11,15H,3,8-9,14H2,1-2H3
• InChIKey: DNRVVNWLPSBPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3-[2-(butan-2-yl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-amino-3-[2-(sec-butyl)phenoxy]propan-2-ol
• Synonyms: 1-Amino-3-(2-sec-butylphenoxy)propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD04426767
• PubChem SID: 162098010
• PubChem CID: 2770894

CALCULATED PROPERTIES

• Acid pKa: 14.095929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8896272
• LogD (pH = 7.4): 0.18496335
• Log P: 2.0778337
• Molar Refractivity: 65.2253 cm^3
• Polarizability: 25.967218 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.956

Product Information

• Purity: 95+%
• Salt Data: HCl