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

• ChemBase ID: 288770
• Molecular Formular: C15H21N3
• Molecular Mass: 243.34734
• Monoisotopic Mass: 243.17354769
• SMILES: N#CC1(N(C)C)CCN(Cc2ccccc2)CC1
• Canonical SMILES: CN(C1(CCN(CC1)Cc1ccccc1)C#N)C
• InChI: InChI=1S/C15H21N3/c1-17(2)15(13-16)8-10-18(11-9-15)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
• InChIKey: HHVOXWSYIFASSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92703-36-1
• PubChem SID: 180674301
• PubChem CID: 16453915

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0225698
• LogD (pH = 7.4): 0.77852076
• Log P: 1.705528
• Molar Refractivity: 75.1555 cm^3
• Polarizability: 29.09358 Å^3
• Polar Surface Area: 30.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%