[2-(2-methylphenoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 76289
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: O(c1ccccc1CN)c1ccccc1C.Cl
• Canonical SMILES: NCc1ccccc1Oc1ccccc1C.Cl
• InChI: InChI=1S/C14H15NO.ClH/c1-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)10-15;/h2-9H,10,15H2,1H3;1H
• InChIKey: FUBVBRYUAPSSFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(2-methylphenoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [2-(2-methylphenoxy)phenyl]methanamine hydrochloride
• Synonyms: 2-(2-Methylphenoxy)benzylamine hydrochloride

Database IDs

• MDL Number: MFCD03840024
• PubChem SID: 162041195
• PubChem CID: 17749848

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.17853932
• LogD (pH = 7.4): 1.4008034
• Log P: 3.1127229
• Molar Refractivity: 65.8134 cm^3
• Polarizability: 25.835041 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant