3-(tert-butylamino)propanamide

• ChemBase ID: 24336
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: C(=O)(CCNC(C)(C)C)N
• Canonical SMILES: NC(=O)CCNC(C)(C)C
• InChI: InChI=1S/C7H16N2O/c1-7(2,3)9-5-4-6(8)10/h9H,4-5H2,1-3H3,(H2,8,10)
• InChIKey: GCKGKTYJDWPLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01475862
• PubChem SID: 160987643
• PubChem CID: 28307015

CALCULATED PROPERTIES

• Acid pKa: 17.018356
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4432812
• LogD (pH = 7.4): -2.6542642
• Log P: -0.23086539
• Molar Refractivity: 41.1052 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): -0.013

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%