N-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide

• ChemBase ID: 261474
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: c1(NC(=O)C)c2c(CNCC2)ccc1
• Canonical SMILES: CC(=O)Nc1cccc2c1CCNC2
• InChI: InChI=1S/C11H14N2O/c1-8(14)13-11-4-2-3-9-7-12-6-5-10(9)11/h2-4,12H,5-7H2,1H3,(H,13,14)
• InChIKey: BSMZGRFWKJDIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide
• IUPAC Traditional name: N-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide
• Synonyms: N-(1,2,3,4-tetrahydroisoquinolin-5-yl)acetamide

Database IDs

• MDL Number: MFCD12065101
• PubChem SID: 164317384
• PubChem CID: 21894661

CALCULATED PROPERTIES

• Acid pKa: 14.30344
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.212715
• LogD (pH = 7.4): -0.71752167
• Log P: 0.8091935
• Molar Refractivity: 57.4786 cm^3
• Polarizability: 21.446838 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 0.614

Product Information

• Purity: 95%