3,5-dimethyl-N-[2-(4-methylphenoxy)butyl]aniline

• ChemBase ID: 28925
• Molecular Formular: C19H25NO
• Molecular Mass: 283.4079
• Monoisotopic Mass: 283.19361443
• SMILES: c1(NCC(Oc2ccc(cc2)C)CC)cc(cc(c1)C)C
• Canonical SMILES: CCC(Oc1ccc(cc1)C)CNc1cc(C)cc(c1)C
• InChI: InChI=1S/C19H25NO/c1-5-18(21-19-8-6-14(2)7-9-19)13-20-17-11-15(3)10-16(4)12-17/h6-12,18,20H,5,13H2,1-4H3
• InChIKey: YYDWTLMRGWZWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[2-(4-methylphenoxy)butyl]aniline
• IUPAC Traditional name: 3,5-dimethyl-N-[2-(4-methylphenoxy)butyl]aniline
• Synonyms: 3,5-Dimethyl-N-[2-(4-methylphenoxy)butyl]aniline

Database IDs

• MDL Number: MFCD10687598
• PubChem SID: 160992232
• PubChem CID: 46736172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.5341897
• LogD (pH = 7.4): 5.568973
• Log P: 5.569435
• Molar Refractivity: 90.8704 cm^3
• Polarizability: 34.44928 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false