[4-(oxolan-2-ylmethoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 258331
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: O1C(COc2ccc(cc2)CN)CCC1.Cl
• Canonical SMILES: NCc1ccc(cc1)OCC1CCCO1.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c13-8-10-3-5-11(6-4-10)15-9-12-2-1-7-14-12;/h3-6,12H,1-2,7-9,13H2;1H
• InChIKey: RWXYEMZTVHJBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(oxolan-2-ylmethoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(oxolan-2-ylmethoxy)phenyl]methanamine hydrochloride
• Synonyms: 1-[4-(tetrahydrofuran-2-ylmethoxy)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD11802531
• PubChem SID: 164314241
• PubChem CID: 42937278

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6282175
• LogD (pH = 7.4): -0.69103616
• Log P: 1.3599321
• Molar Refractivity: 59.2493 cm^3
• Polarizability: 23.539007 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.378

Product Information

• Purity: 95%