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

• ChemBase ID: 241567
• Molecular Formular: C12H16Cl3N3
• Molecular Mass: 308.63454
• Monoisotopic Mass: 307.04098057
• SMILES: n1(c(ncc1)C)CCNc1cc(Cl)ccc1.Cl.Cl
• Canonical SMILES: Clc1cccc(c1)NCCn1ccnc1C.Cl.Cl
• InChI: InChI=1S/C12H14ClN3.2ClH/c1-10-14-5-7-16(10)8-6-15-12-4-2-3-11(13)9-12;;/h2-5,7,9,15H,6,8H2,1H3;2*1H
• InChIKey: SXKXGJBOXBCLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]aniline dihydrochloride
• IUPAC Traditional name: 3-chloro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline dihydrochloride
• Synonyms: 3-chloro-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]aniline dihydrochloride

Database IDs

• MDL Number: MFCD22421902
• PubChem SID: 164297477
• PubChem CID: 71756817

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0579603
• LogD (pH = 7.4): 1.8385444
• Log P: 2.0800602
• Molar Refractivity: 67.4378 cm^3
• Polarizability: 25.106615 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.706

Product Information

• Purity: 95%