1-(1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 269154
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: C(=O)(N1CCCNCC1)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCNCCC1
• InChI: InChI=1S/C10H20N2O/c1-10(2,3)9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3
• InChIKey: KAHFTSDJXTZGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(1,4-diazepan-1-yl)-2,2-dimethylpropan-1-one

Database IDs

• MDL Number: MFCD09048331
• PubChem SID: 164325064
• PubChem CID: 16775900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1385536
• LogD (pH = 7.4): -0.50584763
• Log P: 0.74063164
• Molar Refractivity: 53.5825 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.163

Product Information

• Purity: 95%