[4-(tert-butoxy)-3-methoxyphenyl]methanamine

• ChemBase ID: 237901
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: c1(c(cc(cc1)CN)OC)OC(C)(C)C
• Canonical SMILES: COc1cc(CN)ccc1OC(C)(C)C
• InChI: InChI=1S/C12H19NO2/c1-12(2,3)15-10-6-5-9(8-13)7-11(10)14-4/h5-7H,8,13H2,1-4H3
• InChIKey: HFGOOMVHMBGUJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(tert-butoxy)-3-methoxyphenyl]methanamine
• IUPAC Traditional name: [4-(tert-butoxy)-3-methoxyphenyl]methanamine
• Synonyms: [4-(tert-butoxy)-3-methoxyphenyl]methanamine

Database IDs

• MDL Number: MFCD18441684
• PubChem SID: 164293811
• PubChem CID: 64040730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.142446
• LogD (pH = 7.4): -0.1454278
• Log P: 1.8376313
• Molar Refractivity: 61.2634 cm^3
• Polarizability: 24.255823 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 1.989

Product Information

• Purity: 95%