2-amino-N-[1-(pyridin-3-yl)ethyl]hexanamide hydrochloride

• ChemBase ID: 244004
• Molecular Formular: C13H22ClN3O
• Molecular Mass: 271.78628
• Monoisotopic Mass: 271.14514002
• SMILES: C(=O)(NC(c1cnccc1)C)C(N)CCCC.Cl
• Canonical SMILES: CCCCC(C(=O)NC(c1cccnc1)C)N.Cl
• InChI: InChI=1S/C13H21N3O.ClH/c1-3-4-7-12(14)13(17)16-10(2)11-6-5-8-15-9-11;/h5-6,8-10,12H,3-4,7,14H2,1-2H3,(H,16,17);1H
• InChIKey: PJLOIBCVWHUKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628422
• PubChem SID: 164299914
• PubChem CID: 71757389

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.5792041
• LogD (pH = 7.4): 0.0991599
• Log P: 1.1730576
• Molar Refractivity: 67.8167 cm^3
• Polarizability: 26.892675 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.166726
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.984

Product Information

• Purity: 95%