[2-(tert-butoxy)phenyl]methanamine

• ChemBase ID: 284328
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: c1(OC(C)(C)C)c(CN)cccc1
• Canonical SMILES: NCc1ccccc1OC(C)(C)C
• InChI: InChI=1S/C11H17NO/c1-11(2,3)13-10-7-5-4-6-9(10)8-12/h4-7H,8,12H2,1-3H3
• InChIKey: IIDFZEBQIQFAQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11196152
• PubChem SID: 180669859
• PubChem CID: 28994777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.89922744
• LogD (pH = 7.4): 0.4402342
• Log P: 1.9953027
• Molar Refractivity: 54.8002 cm^3
• Polarizability: 21.758924 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.25

Product Information

• Purity: 95%