4-(2,4-dimethylphenoxy)-3-methylaniline

• ChemBase ID: 20363
• Molecular Formular: C15H17NO
• Molecular Mass: 227.30158
• Monoisotopic Mass: 227.13101417
• SMILES: O(c1c(cc(N)cc1)C)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)Oc1ccc(cc1C)N
• InChI: InChI=1S/C15H17NO/c1-10-4-6-14(11(2)8-10)17-15-7-5-13(16)9-12(15)3/h4-9H,16H2,1-3H3
• InChIKey: BAMNKGYSOBGBIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethylphenoxy)-3-methylaniline
• IUPAC Traditional name: 4-(2,4-dimethylphenoxy)-3-methylaniline
• Synonyms: 4-(2,4-Dimethylphenoxy)-3-methylaniline

Database IDs

• MDL Number: MFCD08687642
• PubChem SID: 160983670
• PubChem CID: 26190046

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1316085
• LogD (pH = 7.4): 4.184158
• Log P: 4.184871
• Molar Refractivity: 72.1228 cm^3
• Polarizability: 27.122484 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