N-[2-(3,4-dimethylphenoxy)ethyl]-2,3-dimethylaniline

• ChemBase ID: 29102
• Molecular Formular: C18H23NO
• Molecular Mass: 269.38132
• Monoisotopic Mass: 269.17796436
• SMILES: c1(c(NCCOc2cc(c(cc2)C)C)cccc1C)C
• Canonical SMILES: Cc1cc(OCCNc2cccc(c2C)C)ccc1C
• InChI: InChI=1S/C18H23NO/c1-13-8-9-17(12-15(13)3)20-11-10-19-18-7-5-6-14(2)16(18)4/h5-9,12,19H,10-11H2,1-4H3
• InChIKey: KYKOVJZTXLXHAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethylphenoxy)ethyl]-2,3-dimethylaniline
• IUPAC Traditional name: N-[2-(3,4-dimethylphenoxy)ethyl]-2,3-dimethylaniline
• Synonyms: N-[2-(3,4-Dimethylphenoxy)ethyl]-2,3-dimethylaniline

Database IDs

• MDL Number: MFCD10687737
• PubChem SID: 160992409
• PubChem CID: 28308350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.122563
• LogD (pH = 7.4): 5.1434855
• Log P: 5.1437593
• Molar Refractivity: 86.9688 cm^3
• Polarizability: 32.522564 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false