2-methyl-2-(pyrrolidin-1-yl)propanenitrile

• ChemBase ID: 256292
• Molecular Formular: C8H14N2
• Molecular Mass: 138.21016
• Monoisotopic Mass: 138.11569846
• SMILES: N1(C(C#N)(C)C)CCCC1
• Canonical SMILES: N#CC(N1CCCC1)(C)C
• InChI: InChI=1S/C8H14N2/c1-8(2,7-9)10-5-3-4-6-10/h3-6H2,1-2H3
• InChIKey: GUGMWCUXIGSRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(pyrrolidin-1-yl)propanenitrile
• IUPAC Traditional name: 2-methyl-2-(pyrrolidin-1-yl)propanenitrile
• Synonyms: 2-methyl-2-pyrrolidin-1-ylpropanenitrile

Database IDs

• MDL Number: MFCD10005350
• PubChem SID: 164312202
• PubChem CID: 12570647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.022790037
• LogD (pH = 7.4): 1.0657995
• Log P: 1.1334293
• Molar Refractivity: 41.8002 cm^3
• Polarizability: 16.10553 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.933

Product Information

• Purity: 95%