[3-(phenoxymethyl)phenyl]methanamine

• ChemBase ID: 101454
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: O(Cc1cc(CN)ccc1)c1ccccc1
• Canonical SMILES: NCc1cccc(c1)COc1ccccc1
• InChI: InChI=1S/C14H15NO/c15-10-12-5-4-6-13(9-12)11-16-14-7-2-1-3-8-14/h1-9H,10-11,15H2
• InChIKey: SFQYXARJWMIOQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(phenoxymethyl)phenyl]methanamine
• IUPAC Traditional name: [3-(phenoxymethyl)phenyl]methanamine
• Synonyms: 3-(phenoxymethyl)benzylamine; [3-(phenoxymethyl)phenyl]methanamine

Database IDs

• CAS Number: 871893-47-9
• MDL Number: MFCD09025917
• PubChem SID: 162088254
• PubChem CID: 16791216

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31897518
• LogD (pH = 7.4): 0.64426976
• 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

• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%; 97%