(4-methoxyphenyl)(phenyl)methanamine

• ChemBase ID: 12891
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: C(c1ccc(cc1)OC)(c1ccccc1)N
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)N
• InChI: InChI=1S/C14H15NO/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10,14H,15H2,1H3
• InChIKey: MXDBCXKVTJDKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)(phenyl)methanamine
• IUPAC Traditional name: (4-methoxyphenyl)(phenyl)methanamine
• Synonyms: (4-methoxyphenyl)(phenyl)methylamine; C-(4-Methoxy-phenyl)-C-phenyl-methylamine

Database IDs

• CAS Number: 2538-34-3
• MDL Number: MFCD00053639
• PubChem SID: 160976198
• PubChem CID: 350041

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19132873
• LogD (pH = 7.4): 1.0875671
• Log P: 2.725583
• Molar Refractivity: 65.2774 cm^3
• Polarizability: 25.850624 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 348°C
• Density: 1.181
• Refractive Index: 1.581
• Hydrophobicity(logP): 2.361

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%