[4-(4-methylphenoxy)phenyl]methanamine hydrochloride

• ChemBase ID: 76149
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: O(c1ccc(cc1)C)c1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)Oc1ccc(cc1)C.Cl
• InChI: InChI=1S/C14H15NO.ClH/c1-11-2-6-13(7-3-11)16-14-8-4-12(10-15)5-9-14;/h2-9H,10,15H2,1H3;1H
• InChIKey: PYSIBOVVDDDETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methylphenoxy)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [4-(4-methylphenoxy)phenyl]methanamine hydrochloride
• Synonyms: [4-(4-Methylphenoxy)phenyl]methylamine hydrochloride; 4-(4-Methylphenoxy)benzylamine hydrochloride

Database IDs

• MDL Number: MFCD02089411
• PubChem SID: 162041064
• PubChem CID: 17749862

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.12691982
• LogD (pH = 7.4): 1.0825005
• Log P: 3.1127229
• Molar Refractivity: 65.8134 cm^3
• Polarizability: 25.833225 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant