2-amino-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 123859
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)CN)Cc2c(CC1)cccc2
• Canonical SMILES: NCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C11H14N2O/c12-7-11(14)13-6-5-9-3-1-2-4-10(9)8-13/h1-4H,5-8,12H2
• InChIKey: HVIFKULLEDZOTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• Synonyms: 2-amino-1-(3,4-dihydroisoquinolin-2(1H)-yl)ethanone

Database IDs

• PubChem SID: 162218212
• PubChem CID: 11565720

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2303712
• LogD (pH = 7.4): -0.54624236
• Log P: 0.25729558
• Molar Refractivity: 55.5412 cm^3
• Polarizability: 21.536558 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true