3-amino-3-[4-(benzyloxy)phenyl]propan-1-ol

• ChemBase ID: 40672
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1(ccc(OCc2ccccc2)cc1)C(N)CCO
• Canonical SMILES: OCCC(c1ccc(cc1)OCc1ccccc1)N
• InChI: InChI=1S/C16H19NO2/c17-16(10-11-18)14-6-8-15(9-7-14)19-12-13-4-2-1-3-5-13/h1-9,16,18H,10-12,17H2
• InChIKey: LTGQQRZGPYYPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[4-(benzyloxy)phenyl]propan-1-ol
• IUPAC Traditional name: 3-amino-3-[4-(benzyloxy)phenyl]propan-1-ol
• Synonyms: 3-Amino-3-[4-(benzyloxy)phenyl]-1-propanol

Database IDs

• CAS Number: 182057-85-8
• MDL Number: MFCD04124850
• PubChem SID: 162045435
• PubChem CID: 3339036

CALCULATED PROPERTIES

• Acid pKa: 15.912958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8806197
• LogD (pH = 7.4): 0.14293203
• Log P: 2.0954409
• Molar Refractivity: 76.4351 cm^3
• Polarizability: 30.121933 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108 °C; 106-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%