3-methyl-4-(2-methylpyrrolidin-1-yl)benzonitrile

• ChemBase ID: 235477
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: N1(c2c(cc(C#N)cc2)C)C(CCC1)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)N1CCCC1C
• InChI: InChI=1S/C13H16N2/c1-10-8-12(9-14)5-6-13(10)15-7-3-4-11(15)2/h5-6,8,11H,3-4,7H2,1-2H3
• InChIKey: JNVLDNFFXFBGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(2-methylpyrrolidin-1-yl)benzonitrile
• IUPAC Traditional name: 3-methyl-4-(2-methylpyrrolidin-1-yl)benzonitrile
• Synonyms: 3-methyl-4-(2-methylpyrrolidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD12773349
• PubChem SID: 164291387
• PubChem CID: 60975101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2726233
• LogD (pH = 7.4): 3.2731726
• Log P: 3.2731798
• Molar Refractivity: 63.2092 cm^3
• Polarizability: 23.554441 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%