[2-(2-chlorophenoxymethyl)phenyl]methanamine

• ChemBase ID: 279277
• Molecular Formular: C14H14ClNO
• Molecular Mass: 247.72006
• Monoisotopic Mass: 247.07639175
• SMILES: O(c1c(Cl)cccc1)Cc1c(CN)cccc1
• Canonical SMILES: NCc1ccccc1COc1ccccc1Cl
• InChI: InChI=1S/C14H14ClNO/c15-13-7-3-4-8-14(13)17-10-12-6-2-1-5-11(12)9-16/h1-8H,9-10,16H2
• InChIKey: DFBCTUYJEBUEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-chlorophenoxymethyl)phenyl]methanamine
• IUPAC Traditional name: [2-(2-chlorophenoxymethyl)phenyl]methanamine
• Synonyms: [2-(2-chlorophenoxymethyl)phenyl]methanamine

Database IDs

• MDL Number: MFCD09906579
• PubChem SID: 164335187
• PubChem CID: 22688577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.29188702
• LogD (pH = 7.4): 1.3030396
• Log P: 3.2698607
• Molar Refractivity: 70.412 cm^3
• Polarizability: 27.686018 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.354

Product Information

• Purity: 95%