4-tert-butyl-N-methylaniline

• ChemBase ID: 262137
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: C(c1ccc(NC)cc1)(C)(C)C
• Canonical SMILES: CNc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H17N/c1-11(2,3)9-5-7-10(12-4)8-6-9/h5-8,12H,1-4H3
• InChIKey: VPSMEEGFQMCUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-N-methylaniline
• IUPAC Traditional name: 4-tert-butyl-N-methylaniline
• Synonyms: 4-tert-butyl-N-methylaniline

Database IDs

• MDL Number: MFCD11111157
• PubChem SID: 164318047
• PubChem CID: 521404

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.878739
• LogD (pH = 7.4): 2.9894679
• Log P: 2.9910803
• Molar Refractivity: 54.9177 cm^3
• Polarizability: 20.64708 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.467

Product Information

• Purity: 95%