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

• ChemBase ID: 20380
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1(Oc2c(cc(N)cc2)C)c(ccc(c1)C)C(C)C
• Canonical SMILES: Nc1ccc(c(c1)C)Oc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C17H21NO/c1-11(2)15-7-5-12(3)9-17(15)19-16-8-6-14(18)10-13(16)4/h5-11H,18H2,1-4H3
• InChIKey: LPAWPINIOZEPFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[5-methyl-2-(propan-2-yl)phenoxy]aniline
• IUPAC Traditional name: 4-(2-isopropyl-5-methylphenoxy)-3-methylaniline
• Synonyms: 4-(2-Isopropyl-5-methylphenoxy)-3-methylaniline

Database IDs

• MDL Number: MFCD08687966
• PubChem SID: 160983687
• PubChem CID: 26190071

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.852582
• LogD (pH = 7.4): 4.9155927
• Log P: 4.916459
• Molar Refractivity: 81.2724 cm^3
• Polarizability: 30.814009 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