7-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 239407
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c1c(ccc2c1CNCC2)C(C)C
• Canonical SMILES: CC(c1ccc2c(c1)CNCC2)C
• InChI: InChI=1S/C12H17N/c1-9(2)11-4-3-10-5-6-13-8-12(10)7-11/h3-4,7,9,13H,5-6,8H2,1-2H3
• InChIKey: ATSWFNCSCWWCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-isopropyl-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD09886722
• PubChem SID: 164295317
• PubChem CID: 24257339

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3331238
• LogD (pH = 7.4): 0.86750287
• Log P: 2.8164923
• Molar Refractivity: 56.8064 cm^3
• Polarizability: 22.07085 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.022

Product Information

• Purity: 95%