3-[(tert-butoxy)methyl]-2-methylaniline

• ChemBase ID: 286113
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(c(COC(C)(C)C)cccc1N)C
• Canonical SMILES: CC(OCc1cccc(c1C)N)(C)C
• InChI: InChI=1S/C12H19NO/c1-9-10(6-5-7-11(9)13)8-14-12(2,3)4/h5-7H,8,13H2,1-4H3
• InChIKey: AGRRAFIZIRFXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butoxy)methyl]-2-methylaniline
• IUPAC Traditional name: 3-(tert-butoxymethyl)-2-methylaniline
• Synonyms: 3-[(tert-butoxy)methyl]-2-methylaniline

Database IDs

• MDL Number: MFCD12186488
• PubChem SID: 180671644
• PubChem CID: 43509379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.56773
• LogD (pH = 7.4): 2.5872233
• Log P: 2.5874777
• Molar Refractivity: 61.1723 cm^3
• Polarizability: 23.142477 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.209

Product Information

• Purity: 95%