1-amino-2-[4-(benzyloxy)phenyl]propan-2-ol

• ChemBase ID: 812940
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: C(C(C)(O)c1ccc(cc1)OCc1ccccc1)N
• Canonical SMILES: NCC(c1ccc(cc1)OCc1ccccc1)(O)C
• InChI: InChI=1S/C16H19NO2/c1-16(18,12-17)14-7-9-15(10-8-14)19-11-13-5-3-2-4-6-13/h2-10,18H,11-12,17H2,1H3
• InChIKey: NGLFEEFBKRFPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2-[4-(benzyloxy)phenyl]propan-2-ol
• IUPAC Traditional name: 1-amino-2-[4-(benzyloxy)phenyl]propan-2-ol
• Synonyms: 1-AMINO-2-(4-BENZYLOXY-PHENYL)-PROPAN-2-OL

Database IDs

• CAS Number: 305448-20-8

CALCULATED PROPERTIES

• Acid pKa: 13.970831
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6335121
• LogD (pH = 7.4): 0.52829367
• Log P: 2.316058
• Molar Refractivity: 76.2079 cm^3
• Polarizability: 30.119484 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%