2-methyl-3-(2-methyl-1H-imidazol-1-yl)propan-1-amine dihydrochloride

• ChemBase ID: 260935
• Molecular Formular: C8H17Cl2N3
• Molecular Mass: 226.14668
• Monoisotopic Mass: 225.07995292
• SMILES: n1(c(ncc1)C)CC(CN)C.Cl.Cl
• Canonical SMILES: NCC(Cn1ccnc1C)C.Cl.Cl
• InChI: InChI=1S/C8H15N3.2ClH/c1-7(5-9)6-11-4-3-10-8(11)2;;/h3-4,7H,5-6,9H2,1-2H3;2*1H
• InChIKey: PAMCZZYSMGLCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(2-methyl-1H-imidazol-1-yl)propan-1-amine dihydrochloride
• IUPAC Traditional name: 2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine dihydrochloride
• Synonyms: 2-methyl-3-(2-methyl-1H-imidazol-1-yl)propan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD12197261
• PubChem SID: 164316845
• PubChem CID: 45791661

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.095068
• LogD (pH = 7.4): -2.9791362
• Log P: -0.05618392
• Molar Refractivity: 45.5818 cm^3
• Polarizability: 17.71749 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.22

Product Information

• Purity: 95%