[4-(3,5-dimethylphenoxy)-3-methylphenyl]methanamine

• ChemBase ID: 265368
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(Oc2cc(cc(c2)C)C)c(cc(cc1)CN)C
• Canonical SMILES: NCc1ccc(c(c1)C)Oc1cc(C)cc(c1)C
• InChI: InChI=1S/C16H19NO/c1-11-6-12(2)8-15(7-11)18-16-5-4-14(10-17)9-13(16)3/h4-9H,10,17H2,1-3H3
• InChIKey: FXEHQYCWLHWWGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,5-dimethylphenoxy)-3-methylphenyl]methanamine
• IUPAC Traditional name: [4-(3,5-dimethylphenoxy)-3-methylphenyl]methanamine
• Synonyms: [4-(3,5-dimethylphenoxy)-3-methylphenyl]methanamine

Database IDs

• MDL Number: MFCD12872696
• PubChem SID: 164321278
• PubChem CID: 47002386

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1488945
• LogD (pH = 7.4): 2.065252
• Log P: 4.1395655
• Molar Refractivity: 75.8958 cm^3
• Polarizability: 29.367073 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 4.689

Product Information

• Purity: 95%