2-[3,4-bis(benzyloxy)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 146178
• Molecular Formular: C22H24ClNO2
• Molecular Mass: 369.88446
• Monoisotopic Mass: 369.14955669
• SMILES: c1ccc(cc1)COc1ccc(cc1OCc1ccccc1)CCN.Cl
• Canonical SMILES: NCCc1ccc(c(c1)OCc1ccccc1)OCc1ccccc1.Cl
• InChI: InChI=1S/C22H23NO2.ClH/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20;/h1-12,15H,13-14,16-17,23H2;1H
• InChIKey: KXIZXPRLNNDQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,4-bis(benzyloxy)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[3,4-bis(benzyloxy)phenyl]ethanamine hydrochloride
• Synonyms: 3,4-Dibenzyloxyphenethylamine hydrochloride; 3,4-二苄氧基苯乙胺 盐酸盐

Database IDs

• CAS Number: 1699-56-5
• EC Number: 216-924-4
• MDL Number: MFCD00012629
• PubChem SID: 24849958; 162240377
• PubChem CID: 2723941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5113122
• LogD (pH = 7.4): 2.2150383
• Log P: 4.5212793
• Molar Refractivity: 101.438 cm^3
• Polarizability: 39.73065 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-133 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: (C6H5CH2O)2C6H3CH2CH2NH2 · HCl

DETAILS

Sigma Aldrich - 161896

Packaging
5 g in glass bottle