3-amino-3-phenyl-N-[1-(pyridin-4-yl)ethyl]propanamide dihydrochloride

• ChemBase ID: 245545
• Molecular Formular: C16H21Cl2N3O
• Molecular Mass: 342.26344
• Monoisotopic Mass: 341.10616767
• SMILES: C(=O)(CC(c1ccccc1)N)NC(c1ccncc1)C.Cl.Cl
• Canonical SMILES: O=C(NC(c1ccncc1)C)CC(c1ccccc1)N.Cl.Cl
• InChI: InChI=1S/C16H19N3O.2ClH/c1-12(13-7-9-18-10-8-13)19-16(20)11-15(17)14-5-3-2-4-6-14;;/h2-10,12,15H,11,17H2,1H3,(H,19,20);2*1H
• InChIKey: JLRVJXNNHHZYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-phenyl-N-[1-(pyridin-4-yl)ethyl]propanamide dihydrochloride
• IUPAC Traditional name: 3-amino-3-phenyl-N-[1-(pyridin-4-yl)ethyl]propanamide dihydrochloride
• Synonyms: 3-amino-3-phenyl-N-[1-(pyridin-4-yl)ethyl]propanamide dihydrochloride

Database IDs

• MDL Number: MFCD23144088
• PubChem SID: 164301455
• PubChem CID: 71757735

CALCULATED PROPERTIES

• Acid pKa: 15.370796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6920762
• LogD (pH = 7.4): -0.07793661
• Log P: 1.2138865
• Molar Refractivity: 78.579 cm^3
• Polarizability: 30.969723 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%