6-propoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 241178
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c12c(ccc(c1)OCCC)CNCC2
• Canonical SMILES: CCCOc1ccc2c(c1)CCNC2
• InChI: InChI=1S/C12H17NO/c1-2-7-14-12-4-3-11-9-13-6-5-10(11)8-12/h3-4,8,13H,2,5-7,9H2,1H3
• InChIKey: KLIFEOWIBMQNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-propoxy-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6-propoxy-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD20306706
• PubChem SID: 164297088
• PubChem CID: 64386935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.83311284
• LogD (pH = 7.4): 0.4479403
• Log P: 2.2931423
• Molar Refractivity: 58.3514 cm^3
• Polarizability: 22.785099 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%