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

• ChemBase ID: 240215
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: c12C(N(CCc1ccc(c2)Cl)CC)C
• Canonical SMILES: CC1N(CC)CCc2c1cc(Cl)cc2
• InChI: InChI=1S/C12H16ClN/c1-3-14-7-6-10-4-5-11(13)8-12(10)9(14)2/h4-5,8-9H,3,6-7H2,1-2H3
• InChIKey: XVYRQOSNLRTEDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-chloro-2-ethyl-1-methyl-3,4-dihydro-1H-isoquinoline
• Synonyms: 7-chloro-2-ethyl-1-methyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD22392089
• PubChem SID: 164296125
• PubChem CID: 71756496

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.30387178
• LogD (pH = 7.4): 2.0080578
• Log P: 3.3319588
• Molar Refractivity: 61.8825 cm^3
• Polarizability: 23.955986 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%