5-chloro-2-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 240211
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: c12c(CCN(C1C)CC)c(Cl)ccc2
• Canonical SMILES: CC1N(CC)CCc2c1cccc2Cl
• InChI: InChI=1S/C12H16ClN/c1-3-14-8-7-11-10(9(14)2)5-4-6-12(11)13/h4-6,9H,3,7-8H2,1-2H3
• InChIKey: NCRHRRYPEPMWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-chloro-2-ethyl-1-methyl-3,4-dihydro-1H-isoquinoline
• Synonyms: 5-chloro-2-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD22392088
• PubChem SID: 164296121
• PubChem CID: 71756495

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.3024631
• LogD (pH = 7.4): 2.006046
• Log P: 3.3319588
• Molar Refractivity: 61.8825 cm^3
• Polarizability: 23.959375 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.802

Product Information

• Purity: 95%