3-(pyrrolidin-1-ylmethyl)benzonitrile

• ChemBase ID: 261703
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: N#Cc1cc(CN2CCCC2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C12H14N2/c13-9-11-4-3-5-12(8-11)10-14-6-1-2-7-14/h3-5,8H,1-2,6-7,10H2
• InChIKey: AAVUHDFNXPJROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-ylmethyl)benzonitrile
• IUPAC Traditional name: 3-(pyrrolidin-1-ylmethyl)benzonitrile
• Synonyms: 3-(pyrrolidin-1-ylmethyl)benzonitrile

Database IDs

• MDL Number: MFCD09950280
• PubChem SID: 164317613
• PubChem CID: 21180390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.84285086
• LogD (pH = 7.4): 0.8649803
• Log P: 2.1765363
• Molar Refractivity: 57.8633 cm^3
• Polarizability: 22.184452 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.043

Product Information

• Purity: 95%