tert-butyl[(2-propoxyphenyl)methyl]amine

• ChemBase ID: 29003
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(CNC(C)(C)C)c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1CNC(C)(C)C
• InChI: InChI=1S/C14H23NO/c1-5-10-16-13-9-7-6-8-12(13)11-15-14(2,3)4/h6-9,15H,5,10-11H2,1-4H3
• InChIKey: WVYBCWFPXDVWLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[(2-propoxyphenyl)methyl]amine
• IUPAC Traditional name: tert-butyl[(2-propoxyphenyl)methyl]amine
• Synonyms: 2-Methyl-N-(2-propoxybenzyl)-2-propanamine

Database IDs

• MDL Number: MFCD06197182
• PubChem SID: 160992310
• PubChem CID: 2239454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16962744
• LogD (pH = 7.4): 1.4141401
• Log P: 3.3072133
• Molar Refractivity: 68.8474 cm^3
• Polarizability: 27.298672 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false