(but-3-yn-1-yl)(methyl)[1-(pyridin-3-yl)propan-2-yl]amine

• ChemBase ID: 177055
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: c1ccncc1CC(N(CCC#C)C)C
• Canonical SMILES: C#CCCN(C(Cc1cccnc1)C)C
• InChI: InChI=1S/C13H18N2/c1-4-5-9-15(3)12(2)10-13-7-6-8-14-11-13/h1,6-8,11-12H,5,9-10H2,2-3H3
• InChIKey: BARYOSPPJCHJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (but-3-yn-1-yl)(methyl)[1-(pyridin-3-yl)propan-2-yl]amine
• IUPAC Traditional name: but-3-yn-1-yl(methyl)[1-(pyridin-3-yl)propan-2-yl]amine
• Synonyms: N-3-Butynyl-N,α-dimethyl-(3-pyridinyl)ethanamine; N-3-Butyn-1-yl-N,α-dimethyl-3-pyridineethanamine; 3-Propyl-(2'-N-methyl-N-homopropargyl)pyridine

Database IDs

• CAS Number: 1076199-37-5
• PubChem SID: 164232965
• PubChem CID: 46782803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3964804
• LogD (pH = 7.4): 0.09882453
• Log P: 1.9189507
• Molar Refractivity: 63.9528 cm^3
• Polarizability: 24.545689 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P838270

An analog of azadeprenyl (A797200).