2-(1,4-diazepan-1-yl)-N-(prop-2-yn-1-yl)acetamide dihydrochloride

• ChemBase ID: 270973
• Molecular Formular: C10H19Cl2N3O
• Molecular Mass: 268.18336
• Monoisotopic Mass: 267.0905176
• SMILES: C(#C)CNC(=O)CN1CCCNCC1.Cl.Cl
• Canonical SMILES: C#CCNC(=O)CN1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C10H17N3O.2ClH/c1-2-4-12-10(14)9-13-7-3-5-11-6-8-13;;/h1,11H,3-9H2,(H,12,14);2*1H
• InChIKey: NXLIKMLXYQXPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977041
• PubChem SID: 164326883
• PubChem CID: 50988435

CALCULATED PROPERTIES

• Acid pKa: 13.313905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.82674
• LogD (pH = 7.4): -3.437342
• Log P: -1.1629994
• Molar Refractivity: 55.9926 cm^3
• Polarizability: 21.583965 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.209

Product Information

• Purity: 95%