ethyl[(2-methylpyrimidin-4-yl)methyl]amine dihydrochloride

• ChemBase ID: 55593
• Molecular Formular: C8H15Cl2N3
• Molecular Mass: 224.1308
• Monoisotopic Mass: 223.06430286
• SMILES: n1c(nccc1CNCC)C.Cl.Cl
• Canonical SMILES: CCNCc1ccnc(n1)C.Cl.Cl
• InChI: InChI=1S/C8H13N3.2ClH/c1-3-9-6-8-4-5-10-7(2)11-8;;/h4-5,9H,3,6H2,1-2H3;2*1H
• InChIKey: LSDNJBBMNWTGTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(2-methylpyrimidin-4-yl)methyl]amine dihydrochloride
• IUPAC Traditional name: ethyl[(2-methylpyrimidin-4-yl)methyl]amine dihydrochloride
• Synonyms: N-[(2-Methylpyrimidin-4-yl)methyl]ethanamine dihydrochloride

Database IDs

• MDL Number: MFCD18071402
• PubChem SID: 162060356
• PubChem CID: 56773641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.105263
• LogD (pH = 7.4): -0.35779908
• Log P: 0.58764243
• Molar Refractivity: 44.8211 cm^3
• Polarizability: 17.351501 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false