3-(tert-butylamino)-N-ethylpropanamide

• ChemBase ID: 24429
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: C(=O)(CCNC(C)(C)C)NCC
• Canonical SMILES: CCNC(=O)CCNC(C)(C)C
• InChI: InChI=1S/C9H20N2O/c1-5-10-8(12)6-7-11-9(2,3)4/h11H,5-7H2,1-4H3,(H,10,12)
• InChIKey: XMHLDLRWGRPCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687320
• PubChem SID: 160987736
• PubChem CID: 28307111

CALCULATED PROPERTIES

• Acid pKa: 16.523247
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8627741
• LogD (pH = 7.4): -2.0734837
• Log P: 0.3496186
• Molar Refractivity: 50.7505 cm^3
• Polarizability: 20.040365 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false