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

• ChemBase ID: 55594
• Molecular Formular: C12H25Cl2N3O
• Molecular Mass: 298.2524
• Monoisotopic Mass: 297.1374678
• SMILES: n1c(nccc1CNC(C)C)C.CC(C)O.Cl.Cl
• Canonical SMILES: CC(NCc1ccnc(n1)C)C.CC(O)C.Cl.Cl
• InChI: InChI=1S/C9H15N3.C3H8O.2ClH/c1-7(2)11-6-9-4-5-10-8(3)12-9;1-3(2)4;;/h4-5,7,11H,6H2,1-3H3;3-4H,1-2H3;2*1H
• InChIKey: GZDXVJWWITWXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-methylpyrimidin-4-yl)methyl](propan-2-yl)amine propan-2-ol dihydrochloride
• IUPAC Traditional name: isopropyl alcohol isopropyl[(2-methylpyrimidin-4-yl)methyl]amine dihydrochloride
• Synonyms: N-[(2-Methylpyrimidin-4-yl)methyl]propan-2-amine dihydrochloride propan-2-ol

Database IDs

• MDL Number: MFCD18071403
• PubChem SID: 162060357
• PubChem CID: 56773642

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7605144
• LogD (pH = 7.4): -0.023405423
• Log P: 0.99813694
• Molar Refractivity: 49.2399 cm^3
• Polarizability: 19.19548 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