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

• ChemBase ID: 121233
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: C(=O)(CN1CCCNCC1)N(C)C
• Canonical SMILES: CN(C(=O)CN1CCNCCC1)C
• InChI: InChI=1S/C9H19N3O/c1-11(2)9(13)8-12-6-3-4-10-5-7-12/h10H,3-8H2,1-2H3
• InChIKey: GOIDSLGRZLVRND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09047609
• PubChem SID: 162215586
• PubChem CID: 16775183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.070817
• LogD (pH = 7.4): -3.4641187
• Log P: -1.1674063
• Molar Refractivity: 53.3091 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -0.379

Product Information

• Purity: 95%