2-(1,4-diazepan-1-yl)-N-methylacetamide

• ChemBase ID: 266537
• Molecular Formular: C8H17N3O
• Molecular Mass: 171.24008
• Monoisotopic Mass: 171.13716218
• SMILES: N1(CC(=O)NC)CCCNCC1
• Canonical SMILES: CNC(=O)CN1CCNCCC1
• InChI: InChI=1S/C8H17N3O/c1-9-8(12)7-11-5-2-3-10-4-6-11/h10H,2-7H2,1H3,(H,9,12)
• InChIKey: RADCAJFSPJPGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09807175
• PubChem SID: 164322447
• PubChem CID: 13279011

CALCULATED PROPERTIES

• Acid pKa: 16.108374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.207554
• LogD (pH = 7.4): -3.678303
• Log P: -1.3910824
• Molar Refractivity: 48.4124 cm^3
• Polarizability: 18.999018 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.809

Product Information

• Purity: 95%