1-benzyl-4-(methylamino)piperidine-4-carbonitrile

• ChemBase ID: 50688
• Molecular Formular: C14H19N3
• Molecular Mass: 229.32076
• Monoisotopic Mass: 229.15789762
• SMILES: N#CC1(CCN(Cc2ccccc2)CC1)NC
• Canonical SMILES: CNC1(CCN(CC1)Cc1ccccc1)C#N
• InChI: InChI=1S/C14H19N3/c1-16-14(12-15)7-9-17(10-8-14)11-13-5-3-2-4-6-13/h2-6,16H,7-11H2,1H3
• InChIKey: NVTHHBZDNKNEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(methylamino)piperidine-4-carbonitrile
• IUPAC Traditional name: 1-benzyl-4-(methylamino)piperidine-4-carbonitrile
• Synonyms: 1-Benzyl-4-(methylamino)-4-piperidinecarbonitrile

Database IDs

• CAS Number: 953-79-7
• MDL Number: MFCD00023748
• PubChem SID: 162055451
• PubChem CID: 70378

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.381923
• LogD (pH = 7.4): 0.40886167
• Log P: 1.3224801
• Molar Refractivity: 69.8608 cm^3
• Polarizability: 27.247574 Å^3
• Polar Surface Area: 39.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%