2,5-dimethyl-N-(2-phenoxyethyl)aniline

• ChemBase ID: 14459
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1(c(ccc(c1)C)C)NCCOc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)NCCOc1ccccc1)C
• InChI: InChI=1S/C16H19NO/c1-13-8-9-14(2)16(12-13)17-10-11-18-15-6-4-3-5-7-15/h3-9,12,17H,10-11H2,1-2H3
• InChIKey: HVBHRBZJLZEOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-(2-phenoxyethyl)aniline
• IUPAC Traditional name: 2,5-dimethyl-N-(2-phenoxyethyl)aniline
• Synonyms: (2,5-Dimethyl-phenyl)-(2-phenoxy-ethyl)-amine

Database IDs

• MDL Number: MFCD02603499
• PubChem SID: 160977766
• PubChem CID: 1787844

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0965066
• LogD (pH = 7.4): 4.1166534
• Log P: 4.116916
• Molar Refractivity: 76.8864 cm^3
• Polarizability: 28.99047 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false