2-[(dimethylamino)methyl]pyridin-4-amine dihydrochloride

• ChemBase ID: 244003
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: n1c(cc(N)cc1)CN(C)C.Cl.Cl
• Canonical SMILES: CN(Cc1nccc(c1)N)C.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-11(2)6-8-5-7(9)3-4-10-8;;/h3-5H,6H2,1-2H3,(H2,9,10);2*1H
• InChIKey: FMYXAZBHVHHQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]pyridin-4-amine dihydrochloride
• IUPAC Traditional name: 2-[(dimethylamino)methyl]pyridin-4-amine dihydrochloride
• Synonyms: 2-[(dimethylamino)methyl]pyridin-4-amine dihydrochloride

Database IDs

• MDL Number: MFCD22628421
• PubChem SID: 164299913
• PubChem CID: 71757387

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2066839
• LogD (pH = 7.4): -0.7856626
• Log P: -0.05048391
• Molar Refractivity: 46.622 cm^3
• Polarizability: 17.617525 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.152

Product Information

• Purity: 95%