N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 253330
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1C(C(=O)NC)Cc2c(C1)cccc2
• Canonical SMILES: CNC(=O)C1NCc2c(C1)cccc2
• InChI: InChI=1S/C11H14N2O/c1-12-11(14)10-6-8-4-2-3-5-9(8)7-13-10/h2-5,10,13H,6-7H2,1H3,(H,12,14)
• InChIKey: FPGCNHBNSLPKMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

Database IDs

• MDL Number: MFCD09040450
• PubChem SID: 164309240
• PubChem CID: 16227758

CALCULATED PROPERTIES

• Acid pKa: 15.75754
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.639993
• LogD (pH = 7.4): 0.08129547
• Log P: 0.6781562
• Molar Refractivity: 55.1644 cm^3
• Polarizability: 21.536549 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 0.478

Product Information

• Purity: 95%