4-methyl-2-(pyrrolidin-1-yl)benzonitrile

• ChemBase ID: 237438
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c1(N2CCCC2)c(C#N)ccc(c1)C
• Canonical SMILES: N#Cc1ccc(cc1N1CCCC1)C
• InChI: InChI=1S/C12H14N2/c1-10-4-5-11(9-13)12(8-10)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: FEASDUINZLIENX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyrrolidin-1-yl)benzonitrile
• IUPAC Traditional name: 4-methyl-2-(pyrrolidin-1-yl)benzonitrile
• Synonyms: 4-methyl-2-(pyrrolidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD16704991
• PubChem SID: 164293348
• PubChem CID: 62301926

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8563998
• LogD (pH = 7.4): 2.8566022
• Log P: 2.8566048
• Molar Refractivity: 58.7904 cm^3
• Polarizability: 21.710924 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.749

Product Information

• Purity: 95%