4-(2-amino-1-phenylpropoxy)oxane hydrochloride

• ChemBase ID: 241453
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: C(OC1CCOCC1)(c1ccccc1)C(N)C.Cl
• Canonical SMILES: CC(C(c1ccccc1)OC1CCOCC1)N.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-11(15)14(12-5-3-2-4-6-12)17-13-7-9-16-10-8-13;/h2-6,11,13-14H,7-10,15H2,1H3;1H
• InChIKey: PEWOSOHQWVLCAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1-phenylpropoxy)oxane hydrochloride
• IUPAC Traditional name: 4-(2-amino-1-phenylpropoxy)oxane hydrochloride
• Synonyms: 4-(2-amino-1-phenylpropoxy)oxane hydrochloride

Database IDs

• MDL Number: MFCD22565873
• PubChem SID: 164297363
• PubChem CID: 71756790

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4691507
• LogD (pH = 7.4): -0.34920794
• Log P: 1.4895669
• Molar Refractivity: 68.1394 cm^3
• Polarizability: 27.241306 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.927

Product Information

• Purity: 95%