(3-phenoxyphenyl)methanamine

• ChemBase ID: 117199
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: O(c1cc(CN)ccc1)c1ccccc1
• Canonical SMILES: NCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C13H13NO/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9H,10,14H2
• InChIKey: OWIFNISFRBVGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenoxyphenyl)methanamine
• IUPAC Traditional name: (3-phenoxyphenyl)methanamine
• Synonyms: (3-phenoxybenzyl)amine hydrocloride; 1-(3-phenoxyphenyl)methanamine

Database IDs

• CAS Number: 376637-85-3
• MDL Number: MFCD01631862; MFCD07781045
• PubChem SID: 162102745
• PubChem CID: 1094836

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3772916
• LogD (pH = 7.4): 0.64285123
• Log P: 2.5993013
• Molar Refractivity: 60.7722 cm^3
• Polarizability: 24.067854 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.809
• Hydrophobicity(logP): 3.192

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl