4-(2-methoxy-4-methylphenoxy)-3-methylaniline

• ChemBase ID: 20394
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: O(c1c(cc(cc1)C)OC)c1c(cc(N)cc1)C
• Canonical SMILES: COc1cc(C)ccc1Oc1ccc(cc1C)N
• InChI: InChI=1S/C15H17NO2/c1-10-4-6-14(15(8-10)17-3)18-13-7-5-12(16)9-11(13)2/h4-9H,16H2,1-3H3
• InChIKey: PFYGADIHUISKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxy-4-methylphenoxy)-3-methylaniline
• IUPAC Traditional name: 4-(2-methoxy-4-methylphenoxy)-3-methylaniline
• Synonyms: 4-(2-Methoxy-4-methylphenoxy)-3-methylphenylamine

Database IDs

• MDL Number: MFCD08688053
• PubChem SID: 160983701
• PubChem CID: 26190097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4742239
• LogD (pH = 7.4): 3.5132573
• Log P: 3.5137784
• Molar Refractivity: 73.5448 cm^3
• Polarizability: 27.850159 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false