4-(1,2,3,4-tetrahydroisoquinolin-2-yl)but-2-yn-1-amine

• ChemBase ID: 117147
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: N1(Cc2c(CC1)cccc2)CC#CCN
• Canonical SMILES: NCC#CCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C13H16N2/c14-8-3-4-9-15-10-7-12-5-1-2-6-13(12)11-15/h1-2,5-6H,7-11,14H2
• InChIKey: CFYUUPMQILIHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3,4-tetrahydroisoquinolin-2-yl)but-2-yn-1-amine
• IUPAC Traditional name: 4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-yn-1-amine
• Synonyms: [4-(3,4-dihydroisoquinolin-2(1H)-yl)but-2-yn-1-yl]amine dihydrochloride

Database IDs

• PubChem SID: 162107119
• PubChem CID: 71300277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4259593
• LogD (pH = 7.4): -0.31943095
• Log P: 1.6313913
• Molar Refractivity: 64.4235 cm^3
• Polarizability: 24.408987 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.691

Product Information

• Purity: 95+%
• Salt Data: 2 HCl