2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride

• ChemBase ID: 264507
• Molecular Formular: C11H17Cl2N3
• Molecular Mass: 262.17878
• Monoisotopic Mass: 261.07995292
• SMILES: c1(nc2c(n1CC)cccc2)CCN.Cl.Cl
• Canonical SMILES: NCCc1nc2c(n1CC)cccc2.Cl.Cl
• InChI: InChI=1S/C11H15N3.2ClH/c1-2-14-10-6-4-3-5-9(10)13-11(14)7-8-12;;/h3-6H,2,7-8,12H2,1H3;2*1H
• InChIKey: LVHMJZLIYXGJOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride
• IUPAC Traditional name: 2-(1-ethyl-1,3-benzodiazol-2-yl)ethanamine dihydrochloride
• Synonyms: 2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD17167105
• PubChem SID: 164320417
• PubChem CID: 50988336

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9688423
• LogD (pH = 7.4): -0.91823024
• Log P: 1.2759356
• Molar Refractivity: 57.1136 cm^3
• Polarizability: 23.434326 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.171

Product Information

• Purity: 95%