1-(propane-1-sulfonyl)-1,2,3,4-tetrahydroquinolin-6-amine

• ChemBase ID: 118381
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1c2c(cc(cc2)N)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCc2c1ccc(c2)N
• InChI: InChI=1S/C12H18N2O2S/c1-2-8-17(15,16)14-7-3-4-10-9-11(13)5-6-12(10)14/h5-6,9H,2-4,7-8,13H2,1H3
• InChIKey: XREDGGBFHVWRBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-1-sulfonyl)-1,2,3,4-tetrahydroquinolin-6-amine
• IUPAC Traditional name: 1-(propane-1-sulfonyl)-3,4-dihydro-2H-quinolin-6-amine
• Synonyms: 1-(propylsulfonyl)-1,2,3,4-tetrahydroquinolin-6-amine

Database IDs

• MDL Number: MFCD09261807
• PubChem SID: 162089784
• PubChem CID: 16642532

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2329617
• LogD (pH = 7.4): 1.2567992
• Log P: 1.2571119
• Molar Refractivity: 69.6453 cm^3
• Polarizability: 27.094538 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.32

Product Information

• Purity: 95+%