3-[(2-methyl-1H-imidazol-1-yl)methyl]aniline dihydrochloride

• ChemBase ID: 30827
• Molecular Formular: C11H15Cl2N3
• Molecular Mass: 260.1629
• Monoisotopic Mass: 259.06430286
• SMILES: n1(c(ncc1)C)Cc1cc(N)ccc1.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)Cn1ccnc1C.Cl.Cl
• InChI: InChI=1S/C11H13N3.2ClH/c1-9-13-5-6-14(9)8-10-3-2-4-11(12)7-10;;/h2-7H,8,12H2,1H3;2*1H
• InChIKey: KHNRCMBPCPHFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methyl-1H-imidazol-1-yl)methyl]aniline dihydrochloride
• IUPAC Traditional name: 3-[(2-methylimidazol-1-yl)methyl]aniline dihydrochloride
• Synonyms: 3-[(2-methyl-1H-imidazol-1-yl)methyl]aniline dihydrochloride; 3-(2-Methyl-imidazol-1-ylmethyl)-phenylamine dihydrochloride

Database IDs

• MDL Number: MFCD11506512
• PubChem SID: 160994134
• PubChem CID: 46736452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.059266906
• LogD (pH = 7.4): 0.86607075
• Log P: 1.0970638
• Molar Refractivity: 57.6632 cm^3
• Polarizability: 21.405645 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.547

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%