1-propyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 274765
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c12C(NCCc1cccc2)CCC
• Canonical SMILES: CCCC1NCCc2c1cccc2
• InChI: InChI=1S/C12H17N/c1-2-5-12-11-7-4-3-6-10(11)8-9-13-12/h3-4,6-7,12-13H,2,5,8-9H2,1H3
• InChIKey: LECSIQWALUVWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16744015
• PubChem SID: 164330675
• PubChem CID: 11513839

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.22977139
• LogD (pH = 7.4): 0.7956051
• Log P: 2.9551492
• Molar Refractivity: 56.1594 cm^3
• Polarizability: 22.15413 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.172

Product Information

• Purity: 95%