4-[(tert-butoxy)methyl]aniline

• ChemBase ID: 236103
• Molecular Formular: C11H17NO
• Molecular Mass: 179.25878
• Monoisotopic Mass: 179.13101417
• SMILES: C(OCc1ccc(N)cc1)(C)(C)C
• Canonical SMILES: CC(OCc1ccc(cc1)N)(C)C
• InChI: InChI=1S/C11H17NO/c1-11(2,3)13-8-9-4-6-10(12)7-5-9/h4-7H,8,12H2,1-3H3
• InChIKey: CCZARLXYZZERPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butoxy)methyl]aniline
• IUPAC Traditional name: 4-(tert-butoxymethyl)aniline
• Synonyms: 4-[(tert-butoxy)methyl]aniline

Database IDs

• MDL Number: MFCD11196358
• PubChem SID: 164292013
• PubChem CID: 28995369

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0400093
• LogD (pH = 7.4): 2.0736103
• Log P: 2.0740561
• Molar Refractivity: 56.1311 cm^3
• Polarizability: 21.37595 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.81

Product Information

• Purity: 95%