1-[2-(dimethylamino)ethyl]-1H-1,3-benzodiazol-5-amine trihydrochloride

• ChemBase ID: 121179
• Molecular Formular: C11H19Cl3N4
• Molecular Mass: 313.65436
• Monoisotopic Mass: 312.06752967
• SMILES: n1c2c(n(c1)CCN(C)C)ccc(c2)N.Cl.Cl.Cl
• Canonical SMILES: CN(CCn1cnc2c1ccc(c2)N)C.Cl.Cl.Cl
• InChI: InChI=1S/C11H16N4.3ClH/c1-14(2)5-6-15-8-13-10-7-9(12)3-4-11(10)15;;;/h3-4,7-8H,5-6,12H2,1-2H3;3*1H
• InChIKey: WOXBDUKHEXBUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-1H-1,3-benzodiazol-5-amine trihydrochloride
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-1,3-benzodiazol-5-amine trihydrochloride
• Synonyms: 1-(2-(dimethylamino)ethyl)-1H-benzo[d]imidazol-5-amine trihydrochloride

Database IDs

• PubChem SID: 162215532
• PubChem CID: 71308069

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2403717
• LogD (pH = 7.4): -1.111683
• Log P: 0.67289865
• Molar Refractivity: 62.5847 cm^3
• Polarizability: 24.623043 Å^3
• Polar Surface Area: 47.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 3 HCl