ethynyl(2H3)methyl[1-(pyridin-3-yl)propan-2-yl]amine

• ChemBase ID: 177054
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: c1ccncc1CC(N(C#C)C)C
• Canonical SMILES: C#CN(C(Cc1cccnc1)C)C
• InChI: InChI=1S/C11H14N2/c1-4-13(3)10(2)8-11-6-5-7-12-9-11/h1,5-7,9-10H,8H2,2-3H3
• InChIKey: KDNROKOBMXMJEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethynyl(^2H₃)methyl[1-(pyridin-3-yl)propan-2-yl]amine
• IUPAC Traditional name: ethynyl(^2H₃)methyl[1-(pyridin-3-yl)propan-2-yl]amine
• Synonyms: N-Ethynyl-N-(methyl-d3)-α-methyl-(3-pyridinyl)ethanamine; N-Ethynyl-(N-methyl-d3)-α-methyl-3-pyridineethanamine; 3-Propyl-2'-(N-methyl-N-ethynylamino)pyridine-d3Discontinued

Database IDs

• PubChem SID: 164232964
• PubChem CID: 71751854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3319708
• LogD (pH = 7.4): 0.49276716
• Log P: 1.5773
• Molar Refractivity: 52.9039 cm^3
• Polarizability: 20.449696 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P838262

Labelled derivative the azadeprenyl (A797200) analogue.