4-[2-(1-methyl-1H-imidazol-2-yl)ethyl]aniline dihydrochloride

• ChemBase ID: 15911
• Molecular Formular: C12H17Cl2N3
• Molecular Mass: 274.18948
• Monoisotopic Mass: 273.07995292
• SMILES: c1nc(n(c1)C)CCc1ccc(cc1)N.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)CCc1nccn1C.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH/c1-15-9-8-14-12(15)7-4-10-2-5-11(13)6-3-10;;/h2-3,5-6,8-9H,4,7,13H2,1H3;2*1H
• InChIKey: XYMDESUQALAEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-methyl-1H-imidazol-2-yl)ethyl]aniline dihydrochloride
• IUPAC Traditional name: 4-[2-(1-methylimidazol-2-yl)ethyl]aniline dihydrochloride
• Synonyms: {4-[2-(1-Methyl-1H-imidazol-2-yl)ethyl]phenyl}-amine dihydrochloride

Database IDs

• MDL Number: MFCD06801041
• PubChem SID: 160979218
• PubChem CID: 45075126

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.60554254
• LogD (pH = 7.4): 1.4502927
• Log P: 1.6514992
• Molar Refractivity: 62.3735 cm^3
• Polarizability: 23.17101 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false