3-(tert-butylamino)-N-methylpropanamide

• ChemBase ID: 24428
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: C(=O)(CCNC(C)(C)C)NC
• Canonical SMILES: CNC(=O)CCNC(C)(C)C
• InChI: InChI=1S/C8H18N2O/c1-8(2,3)10-6-5-7(11)9-4/h10H,5-6H2,1-4H3,(H,9,11)
• InChIKey: BYXWOEOSOZHQLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylamino)-N-methylpropanamide
• IUPAC Traditional name: 3-(tert-butylamino)-N-methylpropanamide
• Synonyms: 3-(tert-Butylamino)-N-methylpropanamide

Database IDs

• MDL Number: MFCD10687319
• PubChem SID: 160987735
• PubChem CID: 28307109

CALCULATED PROPERTIES

• Acid pKa: 16.606031
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2195826
• LogD (pH = 7.4): -2.4302979
• Log P: -0.0071893274
• Molar Refractivity: 46.0019 cm^3
• Polarizability: 18.198185 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false