[2-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanamine

• ChemBase ID: 259928
• Molecular Formular: C16H18N2O2S
• Molecular Mass: 302.39132
• Monoisotopic Mass: 302.10889883
• SMILES: S(=O)(=O)(N1C(c2c(CC1)cccc2)CN)c1ccccc1
• Canonical SMILES: NCC1c2ccccc2CCN1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C16H18N2O2S/c17-12-16-15-9-5-4-6-13(15)10-11-18(16)21(19,20)14-7-2-1-3-8-14/h1-9,16H,10-12,17H2
• InChIKey: FADDLBKJTNUMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanamine
• IUPAC Traditional name: [2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methanamine
• Synonyms: [2-(benzenesulfonyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanamine

Database IDs

• MDL Number: MFCD12912758
• PubChem SID: 164315838
• PubChem CID: 45791465

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7488575
• LogD (pH = 7.4): 0.7524011
• Log P: 2.0537736
• Molar Refractivity: 83.5515 cm^3
• Polarizability: 33.349663 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.811

Product Information

• Purity: 95%