2-(1-methyl-1H-pyrrol-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetonitrile

• ChemBase ID: 118353
• Molecular Formular: C16H17N3
• Molecular Mass: 251.32628
• Monoisotopic Mass: 251.14224756
• SMILES: N1(C(c2n(ccc2)C)C#N)Cc2c(CC1)cccc2
• Canonical SMILES: N#CC(c1cccn1C)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H17N3/c1-18-9-4-7-15(18)16(11-17)19-10-8-13-5-2-3-6-14(13)12-19/h2-7,9,16H,8,10,12H2,1H3
• InChIKey: KGJMLHCCSMBQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetonitrile
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(1-methylpyrrol-2-yl)acetonitrile
• Synonyms: 3,4-dihydroisoquinolin-2(1H)-yl(1-methyl-1H-pyrrol-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD11987099
• PubChem SID: 162091167
• PubChem CID: 44116875

CALCULATED PROPERTIES

• Acid pKa: 14.619331
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5996947
• LogD (pH = 7.4): 2.6497767
• Log P: 2.650454
• Molar Refractivity: 76.8651 cm^3
• Polarizability: 29.169373 Å^3
• Polar Surface Area: 31.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.544

Product Information

• Purity: 95+%