2-amino-N-[1-(pyridin-3-yl)ethyl]pentanamide dihydrochloride

• ChemBase ID: 242321
• Molecular Formular: C12H21Cl2N3O
• Molecular Mass: 294.22064
• Monoisotopic Mass: 293.10616767
• SMILES: C(=O)(NC(c1cnccc1)C)C(N)CCC.Cl.Cl
• Canonical SMILES: CCCC(C(=O)NC(c1cccnc1)C)N.Cl.Cl
• InChI: InChI=1S/C12H19N3O.2ClH/c1-3-5-11(13)12(16)15-9(2)10-6-4-7-14-8-10;;/h4,6-9,11H,3,5,13H2,1-2H3,(H,15,16);2*1H
• InChIKey: JEIIZOFVWXYLFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(pyridin-3-yl)ethyl]pentanamide dihydrochloride
• IUPAC Traditional name: 2-amino-N-[1-(pyridin-3-yl)ethyl]pentanamide dihydrochloride
• Synonyms: 2-amino-N-[1-(pyridin-3-yl)ethyl]pentanamide dihydrochloride

Database IDs

• MDL Number: MFCD22566028
• PubChem SID: 164298231
• PubChem CID: 71756992

CALCULATED PROPERTIES

• Acid pKa: 14.100858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0239367
• LogD (pH = 7.4): -0.3456783
• Log P: 0.7284889
• Molar Refractivity: 63.2157 cm^3
• Polarizability: 25.049814 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.455

Product Information

• Purity: 95%