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

• ChemBase ID: 235784
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: N1(c2c(cc(C#N)cc2)C)CC(CC1)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)N1CCC(C1)C
• InChI: InChI=1S/C13H16N2/c1-10-5-6-15(9-10)13-4-3-12(8-14)7-11(13)2/h3-4,7,10H,5-6,9H2,1-2H3
• InChIKey: NARAHNAVWNUYDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14601333
• PubChem SID: 164291694
• PubChem CID: 61226819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2207935
• LogD (pH = 7.4): 3.2215676
• Log P: 3.2215776
• Molar Refractivity: 63.262 cm^3
• Polarizability: 23.554567 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.268

Product Information

• Purity: 95%