2-(3,5-dimethylphenoxy)-5-methylaniline

• ChemBase ID: 19840
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: c1(c(cc(cc1)C)N)Oc1cc(cc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)N)Oc1cc(C)cc(c1)C
• InChI: InChI=1S/C15H17NO/c1-10-4-5-15(14(16)9-10)17-13-7-11(2)6-12(3)8-13/h4-9H,16H2,1-3H3
• InChIKey: IWPRODUBQOBIEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethylphenoxy)-5-methylaniline
• IUPAC Traditional name: 2-(3,5-dimethylphenoxy)-5-methylaniline
• Synonyms: 2-(3,5-Dimethylphenoxy)-5-methylaniline

Database IDs

• MDL Number: MFCD08687638
• PubChem SID: 160983147
• PubChem CID: 26189494

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1817083
• LogD (pH = 7.4): 4.184831
• Log P: 4.184871
• Molar Refractivity: 72.1228 cm^3
• Polarizability: 27.122658 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false