N-tert-butyl-2-chloro-3,3-dimethylbutanamide

• ChemBase ID: 85110
• Molecular Formular: C10H20ClNO
• Molecular Mass: 205.7249
• Monoisotopic Mass: 205.12334195
• SMILES: N(C(=O)C(C(C)(C)C)Cl)C(C)(C)C
• Canonical SMILES: O=C(C(C(C)(C)C)Cl)NC(C)(C)C
• InChI: InChI=1S/C10H20ClNO/c1-9(2,3)7(11)8(13)12-10(4,5)6/h7H,1-6H3,(H,12,13)
• InChIKey: AVCFCEKGTUULBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-2-chloro-3,3-dimethylbutanamide
• IUPAC Traditional name: N-tert-butyl-2-chloro-3,3-dimethylbutanamide
• Synonyms: N1-(tert-butyl)-2-chloro-3,3-dimethylbutanamide

Database IDs

• MDL Number: MFCD00276792
• PubChem SID: 162072226
• PubChem CID: 2795134

CALCULATED PROPERTIES

• Acid pKa: 13.510128
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6189516
• LogD (pH = 7.4): 2.6189513
• Log P: 2.6189516
• Molar Refractivity: 55.809 cm^3
• Polarizability: 22.183807 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true