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

• ChemBase ID: 159838
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1cc(ccc1C(CN)O)OCc1ccccc1
• Canonical SMILES: NCC(c1ccc(cc1)OCc1ccccc1)O
• InChI: InChI=1S/C15H17NO2/c16-10-15(17)13-6-8-14(9-7-13)18-11-12-4-2-1-3-5-12/h1-9,15,17H,10-11,16H2
• InChIKey: YZOUUVUNKGUDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(benzyloxy)phenyl]ethan-1-ol
• IUPAC Traditional name: 2-amino-1-[4-(benzyloxy)phenyl]ethanol
• Synonyms: 1-[p-(Benzyloxy)phenyl]-2-aminoethanol; 2-(4-Benzyloxyphenyl)-2-hydroxyethanamine; α-(Aminomethyl)-4-(phenylmethoxy)benzenemethanol; 2-Amino-1-(4'-benzyloxyphenyl)ethanol

Database IDs

• CAS Number: 56443-72-2
• PubChem SID: 162253973
• PubChem CID: 423990

CALCULATED PROPERTIES

• Acid pKa: 14.131946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9043819
• LogD (pH = 7.4): 0.2968302
• Log P: 2.0354812
• Molar Refractivity: 71.5697 cm^3
• Polarizability: 28.274393 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - A600100

Intermediate in the preparation of (+/-)-Synephrine