4-[4-(benzyloxy)phenyl]oxan-4-amine hydrochloride

• ChemBase ID: 278347
• Molecular Formular: C18H22ClNO2
• Molecular Mass: 319.82578
• Monoisotopic Mass: 319.13390663
• SMILES: C1(c2ccc(OCc3ccccc3)cc2)(N)CCOCC1.Cl
• Canonical SMILES: NC1(CCOCC1)c1ccc(cc1)OCc1ccccc1.Cl
• InChI: InChI=1S/C18H21NO2.ClH/c19-18(10-12-20-13-11-18)16-6-8-17(9-7-16)21-14-15-4-2-1-3-5-15;/h1-9H,10-14,19H2;1H
• InChIKey: VKSWWDZPBBIORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzyloxy)phenyl]oxan-4-amine hydrochloride
• IUPAC Traditional name: 4-[4-(benzyloxy)phenyl]oxan-4-amine hydrochloride
• Synonyms: 4-[4-(benzyloxy)phenyl]oxan-4-amine hydrochloride

Database IDs

• MDL Number: MFCD19982547
• PubChem SID: 164334257
• PubChem CID: 53626296

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4641046
• LogD (pH = 7.4): 0.1607983
• Log P: 2.550771
• Molar Refractivity: 83.9723 cm^3
• Polarizability: 33.150383 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 2.403

Product Information

• Purity: 95%