tert-butyl[(2,5-dimethoxyphenyl)methyl]amine

• ChemBase ID: 255292
• Molecular Formular: C13H21NO2
• Molecular Mass: 223.31134
• Monoisotopic Mass: 223.15722892
• SMILES: c1(c(ccc(c1)OC)OC)CNC(C)(C)C
• Canonical SMILES: COc1ccc(cc1CNC(C)(C)C)OC
• InChI: InChI=1S/C13H21NO2/c1-13(2,3)14-9-10-8-11(15-4)6-7-12(10)16-5/h6-8,14H,9H2,1-5H3
• InChIKey: IANAEYZIBWBLPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[(2,5-dimethoxyphenyl)methyl]amine
• IUPAC Traditional name: tert-butyl[(2,5-dimethoxyphenyl)methyl]amine
• Synonyms: N-(tert-butyl)-N-(2,5-dimethoxybenzyl)amine

Database IDs

• MDL Number: MFCD09735550
• PubChem SID: 164311202
• PubChem CID: 16788785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82706344
• LogD (pH = 7.4): 0.53158593
• Log P: 2.2702117
• Molar Refractivity: 66.038 cm^3
• Polarizability: 26.098284 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.755

Product Information

• Purity: 95%