2-(pyrrolidin-1-ylmethyl)benzonitrile

• ChemBase ID: 250198
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: N#Cc1c(CN2CCCC2)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C12H14N2/c13-9-11-5-1-2-6-12(11)10-14-7-3-4-8-14/h1-2,5-6H,3-4,7-8,10H2
• InChIKey: SGOHCCLAFSXLCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 2-(pyrrolidin-1-ylmethyl)benzonitrile
• Synonyms: 2-(pyrrolidin-1-ylmethyl)benzonitrile

Database IDs

• CAS Number: 135277-07-5
• MDL Number: MFCD07339548
• PubChem SID: 164306108
• PubChem CID: 7130786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.29858887
• LogD (pH = 7.4): 1.4664592
• Log P: 2.1765363
• Molar Refractivity: 57.8633 cm^3
• Polarizability: 22.184788 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.183

Product Information

• Purity: 95%