4-[(4-aminopiperidin-1-yl)methyl]benzonitrile dihydrochloride

• ChemBase ID: 34063
• Molecular Formular: C13H19Cl2N3
• Molecular Mass: 288.21606
• Monoisotopic Mass: 287.09560298
• SMILES: C1N(CCC(C1)N)Cc1ccc(cc1)C#N.Cl.Cl
• Canonical SMILES: NC1CCN(CC1)Cc1ccc(cc1)C#N.Cl.Cl
• InChI: InChI=1S/C13H17N3.2ClH/c14-9-11-1-3-12(4-2-11)10-16-7-5-13(15)6-8-16;;/h1-4,13H,5-8,10,15H2;2*1H
• InChIKey: PEYNABVSERZDTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile dihydrochloride
• IUPAC Traditional name: 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile dihydrochloride
• Synonyms: 4-[(4-Aminopiperidin-1-yl)methyl]benzonitrile dihydrochloride; 4-((4-aminopiperidin-1-yl)methyl)benzonitrile dihydrochloride

Database IDs

• MDL Number: MFCD12026985
• PubChem SID: 160997370
• PubChem CID: 44120478

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9820173
• LogD (pH = 7.4): -2.0509815
• Log P: 0.98191655
• Molar Refractivity: 65.7041 cm^3
• Polarizability: 25.55143 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl