2-[4-(aminomethyl)piperidin-1-yl]acetonitrile dihydrochloride

• ChemBase ID: 279506
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: N#CCN1CCC(CC1)CN.Cl.Cl
• Canonical SMILES: NCC1CCN(CC1)CC#N.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c9-3-6-11-4-1-8(7-10)2-5-11;;/h8H,1-2,4-7,10H2;2*1H
• InChIKey: LQVWBOVZEOLNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(aminomethyl)piperidin-1-yl]acetonitrile dihydrochloride
• IUPAC Traditional name: 2-[4-(aminomethyl)piperidin-1-yl]acetonitrile dihydrochloride
• Synonyms: 2-[4-(aminomethyl)piperidin-1-yl]acetonitrile dihydrochloride

Database IDs

• MDL Number: MFCD20441556
• PubChem SID: 164335416
• PubChem CID: 54595306

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0746984
• LogD (pH = 7.4): -3.2235107
• Log P: -0.6021198
• Molar Refractivity: 45.2518 cm^3
• Polarizability: 17.63117 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): -0.609

Product Information

• Purity: 95%