[3,5-bis(benzyloxy)phenyl]methanamine hydrochloride

• ChemBase ID: 55380
• Molecular Formular: C21H22ClNO2
• Molecular Mass: 355.85788
• Monoisotopic Mass: 355.13390663
• SMILES: c1c(cc(cc1OCc1ccccc1)OCc1ccccc1)CN.Cl
• Canonical SMILES: NCc1cc(OCc2ccccc2)cc(c1)OCc1ccccc1.Cl
• InChI: InChI=1S/C21H21NO2.ClH/c22-14-19-11-20(23-15-17-7-3-1-4-8-17)13-21(12-19)24-16-18-9-5-2-6-10-18;/h1-13H,14-16,22H2;1H
• InChIKey: ZOMYDBJUTISAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(benzyloxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3,5-bis(benzyloxy)phenyl]methanamine hydrochloride
• Synonyms: [3,5-Bis(benzyloxy)benzyl]amine hydrochloride

Database IDs

• MDL Number: MFCD09743479
• PubChem SID: 162060143
• PubChem CID: 24721396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2626623
• LogD (pH = 7.4): 2.3231757
• Log P: 4.232618
• Molar Refractivity: 96.683 cm^3
• Polarizability: 37.96008 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false