2-(1,4-diazepan-1-yl)-N-ethylacetamide dihydrochloride

• ChemBase ID: 254956
• Molecular Formular: C9H21Cl2N3O
• Molecular Mass: 258.18854
• Monoisotopic Mass: 257.10616767
• SMILES: N1(CC(=O)NCC)CCCNCC1.Cl.Cl
• Canonical SMILES: CCNC(=O)CN1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C9H19N3O.2ClH/c1-2-11-9(13)8-12-6-3-4-10-5-7-12;;/h10H,2-8H2,1H3,(H,11,13);2*1H
• InChIKey: APAOSKDJKIPWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863850
• PubChem SID: 164310866
• PubChem CID: 42937260

CALCULATED PROPERTIES

• Acid pKa: 16.044947
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.7931557
• LogD (pH = 7.4): -3.316132
• Log P: -1.0342745
• Molar Refractivity: 53.161 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): -0.28

Product Information

• Purity: 95%