2-(1,4-diazepan-1-yl)-N-(propan-2-yl)acetamide

• ChemBase ID: 121074
• Molecular Formular: C10H21N3O
• Molecular Mass: 199.29324
• Monoisotopic Mass: 199.16846231
• SMILES: C(=O)(NC(C)C)CN1CCCNCC1
• Canonical SMILES: CC(NC(=O)CN1CCNCCC1)C
• InChI: InChI=1S/C10H21N3O/c1-9(2)12-10(14)8-13-6-3-4-11-5-7-13/h9,11H,3-8H2,1-2H3,(H,12,14)
• InChIKey: WCQJHHOKHWCKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepan-1-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-(1,4-diazepan-1-yl)-N-isopropylacetamide
• Synonyms: 2-(1,4-diazepan-1-yl)-N-isopropylacetamide

Database IDs

• MDL Number: MFCD09042921
• PubChem SID: 162215427
• PubChem CID: 13270103

CALCULATED PROPERTIES

• Acid pKa: 15.974839
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.344511
• LogD (pH = 7.4): -2.8968525
• Log P: -0.6176994
• Molar Refractivity: 57.5798 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 0.029

Product Information

• Purity: 95%