4-methyl-2-[2-methyl-5-(propan-2-yl)phenoxy]aniline

• ChemBase ID: 19905
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1(Oc2c(ccc(c2)C)N)cc(ccc1C)C(C)C
• Canonical SMILES: Cc1ccc(c(c1)Oc1cc(ccc1C)C(C)C)N
• InChI: InChI=1S/C17H21NO/c1-11(2)14-7-6-13(4)16(10-14)19-17-9-12(3)5-8-15(17)18/h5-11H,18H2,1-4H3
• InChIKey: YLCQAJUXKTZZJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[2-methyl-5-(propan-2-yl)phenoxy]aniline
• IUPAC Traditional name: 2-(5-isopropyl-2-methylphenoxy)-4-methylaniline
• Synonyms: 2-(5-Isopropyl-2-methylphenoxy)-4-methylaniline

Database IDs

• MDL Number: MFCD08687963
• PubChem SID: 160983212
• PubChem CID: 26189565

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.911365
• LogD (pH = 7.4): 4.916394
• Log P: 4.916459
• Molar Refractivity: 81.2724 cm^3
• Polarizability: 30.814198 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false