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

• ChemBase ID: 236815
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c1(N2CCCC2)c(cc(C#N)cc1)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)N1CCCC1
• InChI: InChI=1S/C12H14N2/c1-10-8-11(9-13)4-5-12(10)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: ZECKAHRZLBRRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(pyrrolidin-1-yl)benzonitrile
• IUPAC Traditional name: 3-methyl-4-(pyrrolidin-1-yl)benzonitrile
• Synonyms: 3-methyl-4-(pyrrolidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD12805093
• PubChem SID: 164292725
• PubChem CID: 60928805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8560462
• LogD (pH = 7.4): 2.8565977
• Log P: 2.8566048
• Molar Refractivity: 58.7904 cm^3
• Polarizability: 21.709108 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.749

Product Information

• Purity: 95%