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

• ChemBase ID: 269514
• Molecular Formular: C9H18N2O
• Molecular Mass: 170.25202
• Monoisotopic Mass: 170.14191321
• SMILES: C(=O)(N1CCCNCC1)C(C)C
• Canonical SMILES: CC(C(=O)N1CCNCCC1)C
• InChI: InChI=1S/C9H18N2O/c1-8(2)9(12)11-6-3-4-10-5-7-11/h8,10H,3-7H2,1-2H3
• InChIKey: ZHQHWBADDPLOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045730
• PubChem SID: 164325424
• PubChem CID: 16773383

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6945715
• LogD (pH = 7.4): -1.0618688
• Log P: 0.18461731
• Molar Refractivity: 49.0815 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.235

Product Information

• Purity: 95%