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

• ChemBase ID: 250664
• Molecular Formular: C17H21NO
• Molecular Mass: 255.35474
• Monoisotopic Mass: 255.1623143
• SMILES: c1(c(ccc(c1)C)C(C)C)OCc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)COc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C17H21NO/c1-12(2)16-9-4-13(3)10-17(16)19-11-14-5-7-15(18)8-6-14/h4-10,12H,11,18H2,1-3H3
• InChIKey: MHVJXMZPBOXUQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02063331
• PubChem SID: 164306574
• PubChem CID: 721780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4504795
• LogD (pH = 7.4): 4.469307
• Log P: 4.469552
• Molar Refractivity: 81.0662 cm^3
• Polarizability: 30.830296 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.128

Product Information

• Purity: 95%