2-amino-3-phenyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 48897
• Molecular Formular: C18H21ClN2O
• Molecular Mass: 316.82514
• Monoisotopic Mass: 316.13424098
• SMILES: N1(C(=O)C(Cc2ccccc2)N)c2c(CCC1)cccc2.Cl
• Canonical SMILES: NC(C(=O)N1CCCc2c1cccc2)Cc1ccccc1.Cl
• InChI: InChI=1S/C18H20N2O.ClH/c19-16(13-14-7-2-1-3-8-14)18(21)20-12-6-10-15-9-4-5-11-17(15)20;/h1-5,7-9,11,16H,6,10,12-13,19H2;1H
• InChIKey: VNDDSJOTUFPJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-phenyl-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenylpropan-1-one hydrochloride
• Synonyms: 2-Amino-1-[3,4-dihydro-1(2H)-quinolinyl]-3-phenyl-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562145
• PubChem SID: 162053660
• PubChem CID: 53409009

CALCULATED PROPERTIES

• Acid pKa: 17.286922
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47741187
• LogD (pH = 7.4): 2.1716497
• Log P: 2.8604403
• Molar Refractivity: 84.4201 cm^3
• Polarizability: 32.991833 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false