[4-(phenoxymethyl)phenyl]methanamine hydrochloride

• ChemBase ID: 257727
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: O(Cc1ccc(cc1)CN)c1ccccc1.Cl
• Canonical SMILES: NCc1ccc(cc1)COc1ccccc1.Cl
• InChI: InChI=1S/C14H15NO.ClH/c15-10-12-6-8-13(9-7-12)11-16-14-4-2-1-3-5-14;/h1-9H,10-11,15H2;1H
• InChIKey: NWXSUEBLSCEPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(phenoxymethyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(phenoxymethyl)phenyl]methanamine hydrochloride
• Synonyms: 1-[4-(phenoxymethyl)phenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD11505528
• PubChem SID: 164313637
• PubChem CID: 42937508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.32145205
• LogD (pH = 7.4): 0.6227451
• Log P: 2.665816
• Molar Refractivity: 65.6072 cm^3
• Polarizability: 25.850605 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%