methyl[1-(pyridin-3-yl)ethyl]amine dihydrochloride

• ChemBase ID: 259910
• Molecular Formular: C8H14Cl2N2
• Molecular Mass: 209.11616
• Monoisotopic Mass: 208.05340382
• SMILES: c1(C(NC)C)cnccc1.Cl.Cl
• Canonical SMILES: CNC(c1cccnc1)C.Cl.Cl
• InChI: InChI=1S/C8H12N2.2ClH/c1-7(9-2)8-4-3-5-10-6-8;;/h3-7,9H,1-2H3;2*1H
• InChIKey: LBCWYZLEFPTFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(pyridin-3-yl)ethyl]amine dihydrochloride
• IUPAC Traditional name: methyl[1-(pyridin-3-yl)ethyl]amine dihydrochloride
• Synonyms: methyl[1-(pyridin-3-yl)ethyl]amine dihydrochloride

Database IDs

• MDL Number: MFCD12197066
• PubChem SID: 164315820
• PubChem CID: 42921612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4088914
• LogD (pH = 7.4): -1.1639692
• Log P: 0.73049724
• Molar Refractivity: 41.5679 cm^3
• Polarizability: 16.496271 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 0.322

Product Information

• Purity: 95%