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

• ChemBase ID: 48866
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: N1(C(=O)C(N)(C)C)Cc2c(CC1)cccc2.Cl
• Canonical SMILES: O=C(C(N)(C)C)N1CCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c1-13(2,14)12(16)15-8-7-10-5-3-4-6-11(10)9-15;/h3-6H,7-9,14H2,1-2H3;1H
• InChIKey: YZEMECIGOYJUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-methyl-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)-2-methylpropan-1-one hydrochloride
• Synonyms: 2-Amino-1-[3,4-dihydro-2(1H)-isoquinolinyl]-2-methyl-1-propanone hydrochloride

Database IDs

• MDL Number: MFCD13562115
• PubChem SID: 162053629
• PubChem CID: 53409010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5215615
• LogD (pH = 7.4): 0.0060674627
• Log P: 1.2588257
• Molar Refractivity: 64.7484 cm^3
• Polarizability: 25.224545 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false