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

• ChemBase ID: 239373
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: C1(c2c(CCN1)cccc2)C(C)C
• Canonical SMILES: CC(C1NCCc2c1cccc2)C
• InChI: InChI=1S/C12H17N/c1-9(2)12-11-6-4-3-5-10(11)7-8-13-12/h3-6,9,12-13H,7-8H2,1-2H3
• InChIKey: ZGSAVXFMPOZYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00957561
• PubChem SID: 164295283
• PubChem CID: 583452

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.32411626
• LogD (pH = 7.4): 0.5925341
• Log P: 2.8755534
• Molar Refractivity: 56.03 cm^3
• Polarizability: 22.154095 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.042

Product Information

• Purity: 95%