2-methyl-3-{[(2-methylbutan-2-yl)oxy]methyl}aniline

• ChemBase ID: 235145
• Molecular Formular: C13H21NO
• Molecular Mass: 207.31194
• Monoisotopic Mass: 207.1623143
• SMILES: c1(c(COC(CC)(C)C)cccc1N)C
• Canonical SMILES: CCC(OCc1cccc(c1C)N)(C)C
• InChI: InChI=1S/C13H21NO/c1-5-13(3,4)15-9-11-7-6-8-12(14)10(11)2/h6-8H,5,9,14H2,1-4H3
• InChIKey: XICRXNIHRXUFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-{[(2-methylbutan-2-yl)oxy]methyl}aniline
• IUPAC Traditional name: 2-methyl-3-{[(2-methylbutan-2-yl)oxy]methyl}aniline
• Synonyms: 2-methyl-3-{[(2-methylbutan-2-yl)oxy]methyl}aniline

Database IDs

• MDL Number: MFCD12186490
• PubChem SID: 164291055
• PubChem CID: 43509385

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.089919
• LogD (pH = 7.4): 3.1097412
• Log P: 3.1100001
• Molar Refractivity: 65.6963 cm^3
• Polarizability: 24.988213 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.738

Product Information

• Purity: 95%