2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine

• ChemBase ID: 240486
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: c12c(CN(CC1)CC)cccc2N
• Canonical SMILES: CCN1CCc2c(C1)cccc2N
• InChI: InChI=1S/C11H16N2/c1-2-13-7-6-10-9(8-13)4-3-5-11(10)12/h3-5H,2,6-8,12H2,1H3
• InChIKey: BQEJAFIVZNAXGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine
• IUPAC Traditional name: 2-ethyl-3,4-dihydro-1H-isoquinolin-5-amine
• Synonyms: 2-ethyl-1,2,3,4-tetrahydroisoquinolin-5-amine

Database IDs

• MDL Number: MFCD12821598
• PubChem SID: 164296396
• PubChem CID: 18687359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.817323
• LogD (pH = 7.4): -0.32140326
• Log P: 1.482413
• Molar Refractivity: 57.3593 cm^3
• Polarizability: 21.42002 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.343

Product Information

• Purity: 95%