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

• ChemBase ID: 235970
• Molecular Formular: C14H18N2
• Molecular Mass: 214.30612
• Monoisotopic Mass: 214.14699859
• SMILES: N1(c2c(cc(C#N)cc2)C)CC(CCC1)C
• Canonical SMILES: N#Cc1ccc(c(c1)C)N1CCCC(C1)C
• InChI: InChI=1S/C14H18N2/c1-11-4-3-7-16(10-11)14-6-5-13(9-15)8-12(14)2/h5-6,8,11H,3-4,7,10H2,1-2H3
• InChIKey: BRHRVBDLWATAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12766900
• PubChem SID: 164291880
• PubChem CID: 55026580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6638691
• LogD (pH = 7.4): 3.6661174
• Log P: 3.6661463
• Molar Refractivity: 67.863 cm^3
• Polarizability: 25.400253 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.828

Product Information

• Purity: 95%