2-[3-(aminomethyl)piperidin-1-yl]acetonitrile dihydrochloride

• ChemBase ID: 278992
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: N#CCN1CC(CN)CCC1.Cl.Cl
• Canonical SMILES: NCC1CCCN(C1)CC#N.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c9-3-5-11-4-1-2-8(6-10)7-11;;/h8H,1-2,4-7,10H2;2*1H
• InChIKey: JDMVVPJXZANJEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(aminomethyl)piperidin-1-yl]acetonitrile dihydrochloride
• IUPAC Traditional name: 2-[3-(aminomethyl)piperidin-1-yl]acetonitrile dihydrochloride
• Synonyms: 2-[3-(aminomethyl)piperidin-1-yl]acetonitrile dihydrochloride

Database IDs

• MDL Number: MFCD20233572
• PubChem SID: 164334902
• PubChem CID: 54595084

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6875646
• LogD (pH = 7.4): -3.1515732
• Log P: -0.5605631
• Molar Refractivity: 45.153 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

• Hydrophobicity(logP): -0.609

Product Information

• Purity: 95%