N-(2-aminoethyl)-N'-(pyridin-2-ylmethyl)ethanediamide dihydrochloride

• ChemBase ID: 242888
• Molecular Formular: C10H16Cl2N4O2
• Molecular Mass: 295.16564
• Monoisotopic Mass: 294.06503113
• SMILES: C(=O)(C(=O)NCCN)NCc1ncccc1.Cl.Cl
• Canonical SMILES: NCCNC(=O)C(=O)NCc1ccccn1.Cl.Cl
• InChI: InChI=1S/C10H14N4O2.2ClH/c11-4-6-13-9(15)10(16)14-7-8-3-1-2-5-12-8;;/h1-3,5H,4,6-7,11H2,(H,13,15)(H,14,16);2*1H
• InChIKey: XJPCIYOWVVKKNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-N'-(pyridin-2-ylmethyl)ethanediamide dihydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-N'-(pyridin-2-ylmethyl)ethanediamide dihydrochloride
• Synonyms: N-(2-aminoethyl)-N'-(pyridin-2-ylmethyl)ethanediamide dihydrochloride

Database IDs

• MDL Number: MFCD22578533
• PubChem SID: 164298798
• PubChem CID: 71757101

CALCULATED PROPERTIES

• Acid pKa: 11.927089
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.523518
• LogD (pH = 7.4): -3.1052475
• Log P: -1.6389959
• Molar Refractivity: 57.7597 cm^3
• Polarizability: 22.609726 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.623

Product Information

• Purity: 95%