2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzonitrile

• ChemBase ID: 254081
• Molecular Formular: C18H18N2
• Molecular Mass: 262.34892
• Monoisotopic Mass: 262.14699859
• SMILES: N#Cc1c(c2ccc(CN3CCCC3)cc2)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C18H18N2/c19-13-17-5-1-2-6-18(17)16-9-7-15(8-10-16)14-20-11-3-4-12-20/h1-2,5-10H,3-4,11-12,14H2
• InChIKey: QBNDZWVIIRYMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzonitrile
• IUPAC Traditional name: 2-[4-(pyrrolidin-1-ylmethyl)phenyl]benzonitrile
• Synonyms: 4'-(pyrrolidin-1-ylmethyl)-1,1'-biphenyl-2-carbonitrile

Database IDs

• MDL Number: MFCD09413275
• PubChem SID: 164309991
• PubChem CID: 17490805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.41870505
• LogD (pH = 7.4): 1.6363791
• Log P: 3.8237617
• Molar Refractivity: 82.9995 cm^3
• Polarizability: 33.25409 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.931

Product Information

• Purity: 95%