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

• ChemBase ID: 48895
• Molecular Formular: C18H21ClN2O
• Molecular Mass: 316.82514
• Monoisotopic Mass: 316.13424098
• SMILES: N1(C(=O)C(Cc2ccccc2)N)Cc2c(CC1)cccc2.Cl
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C18H20N2O.ClH/c19-17(12-14-6-2-1-3-7-14)18(21)20-11-10-15-8-4-5-9-16(15)13-20;/h1-9,17H,10-13,19H2;1H
• InChIKey: YAQXXNVPRBKCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562143
• PubChem SID: 162053658
• PubChem CID: 53409012

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09112449
• LogD (pH = 7.4): 1.7851194
• Log P: 2.482386
• Molar Refractivity: 84.6541 cm^3
• Polarizability: 33.001595 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