[2-(tert-butoxy)-4-methylphenyl]methanamine

• ChemBase ID: 236454
• Molecular Formular: C12H19NO
• Molecular Mass: 193.28536
• Monoisotopic Mass: 193.14666423
• SMILES: c1(c(ccc(c1)C)CN)OC(C)(C)C
• Canonical SMILES: NCc1ccc(cc1OC(C)(C)C)C
• InChI: InChI=1S/C12H19NO/c1-9-5-6-10(8-13)11(7-9)14-12(2,3)4/h5-7H,8,13H2,1-4H3
• InChIKey: LJEDHLNIAXJDJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(tert-butoxy)-4-methylphenyl]methanamine
• IUPAC Traditional name: [2-(tert-butoxy)-4-methylphenyl]methanamine
• Synonyms: [2-(tert-butoxy)-4-methylphenyl]methanamine

Database IDs

• MDL Number: MFCD16704899
• PubChem SID: 164292364
• PubChem CID: 62306776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.396126
• LogD (pH = 7.4): 0.9169394
• Log P: 2.508724
• Molar Refractivity: 59.8414 cm^3
• Polarizability: 23.52527 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.749

Product Information

• Purity: 95%