4-amino-1-benzylpiperidine-4-carbonitrile

• ChemBase ID: 285657
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: N#CC1(CCN(Cc2ccccc2)CC1)N
• Canonical SMILES: N#CC1(N)CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C13H17N3/c14-11-13(15)6-8-16(9-7-13)10-12-4-2-1-3-5-12/h1-5H,6-10,15H2
• InChIKey: GKFZBGLUEBXSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-benzylpiperidine-4-carbonitrile
• IUPAC Traditional name: 4-amino-1-benzylpiperidine-4-carbonitrile
• Synonyms: 4-amino-1-benzylpiperidine-4-carbonitrile

Database IDs

• MDL Number: MFCD09042612
• PubChem SID: 180671188
• PubChem CID: 10680206

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.910802
• LogD (pH = 7.4): -0.04349458
• Log P: 0.88989973
• Molar Refractivity: 65.0862 cm^3
• Polarizability: 25.40171 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 0.364

Product Information

• Purity: 95%