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

• ChemBase ID: 28942
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1(NCC(Oc2ccccc2)C)c(ccc(c1)C)C
• Canonical SMILES: CC(Oc1ccccc1)CNc1cc(C)ccc1C
• InChI: InChI=1S/C17H21NO/c1-13-9-10-14(2)17(11-13)18-12-15(3)19-16-7-5-4-6-8-16/h4-11,15,18H,12H2,1-3H3
• InChIKey: TXRMPMUHAQXJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-N-(2-phenoxypropyl)aniline
• IUPAC Traditional name: 2,5-dimethyl-N-(2-phenoxypropyl)aniline
• Synonyms: 2,5-Dimethyl-N-(2-phenoxypropyl)aniline

Database IDs

• MDL Number: MFCD10687612
• PubChem SID: 160992249
• PubChem CID: 46736178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.512123
• LogD (pH = 7.4): 4.5332155
• Log P: 4.533491
• Molar Refractivity: 81.3052 cm^3
• Polarizability: 30.836819 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