4-(aminomethyl)-N-ethyl-N-methylpyridin-2-amine dihydrochloride

• ChemBase ID: 273161
• Molecular Formular: C9H17Cl2N3
• Molecular Mass: 238.15738
• Monoisotopic Mass: 237.07995292
• SMILES: c1(nccc(c1)CN)N(CC)C.Cl.Cl
• Canonical SMILES: CCN(c1nccc(c1)CN)C.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH/c1-3-12(2)9-6-8(7-10)4-5-11-9;;/h4-6H,3,7,10H2,1-2H3;2*1H
• InChIKey: KHVKIHUKQVZEQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-ethyl-N-methylpyridin-2-amine dihydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-ethyl-N-methylpyridin-2-amine dihydrochloride
• Synonyms: 4-(aminomethyl)-N-ethyl-N-methylpyridin-2-amine dihydrochloride

Database IDs

• MDL Number: MFCD18483275
• PubChem SID: 164329071
• PubChem CID: 54592763

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0737388
• LogD (pH = 7.4): -1.0111116
• Log P: 0.9406512
• Molar Refractivity: 51.8652 cm^3
• Polarizability: 19.464573 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 249°C
• Hydrophobicity(logP): 0.84

Product Information

• Purity: 95%